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[ccp4bb]: truncate won't write mtz file
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
Hello ccp4i-ers,
We are having a strange problem with truncate that I (for the life of me)
cannot figure out. I have the feeling it is another of the stupid, obvious
things but, oh well. Truncate runs but we do not get an output mtz file.
Below is the end of truncate log file and then the entire log file. Does
anyone know the clue we are missing. Thanks for any help. Gloria
THE END OF TRUNCATE LOG FILE LOOKS LIKE THIS
TRUNCATE: Normal termination
Times: User: 8.4s System: 0.3s Elapsed: 0:10
</pre>
</html>
#CCP4I TERMINATION STATUS 0 No output file from Truncate??
#CCP4I TERMINATION TIME 29 May 2001 11:42:17
HERE IS THE ENTIRE TRUNCATE LOG FILE.
#CCP4I VERSION CCP4Interface 1.2
#CCP4I SCRIPT LOG truncate
#CCP4I DATE 29 May 2001 11:42:07
#CCP4I USER avf
#CCP4I PROJECT sod32_1
#CCP4I JOB_ID 25
#CCP4I SCRATCH /tmp/avf
#CCP4I HOSTNAME titan.wo.utoledo.edu
#CCP4I PID 108622
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>
<a name="trntruncate"><h2>TRUNCATE</h2></a>
<pre>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
1###############################################################
###############################################################
###############################################################
### CCP PROGRAM SUITE: TRUNCATE VERSION 4.1: 15/09/00##
###############################################################
User: avf Run date: 5/29/01 Run time:11:42:07
Please reference: Collaborative Computational Project, Number 4. 1994.
"The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50,
760-763.
as well as any specific reference in the program write-up.
<!--SUMMARY_END--></FONT></B>
TRUNCATE INTENSITIES TO AMPLITUDES
==================================
</pre>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<a name="tocTRUNCATE"><h2>Contents</h2></a>
<ul>
<li><a href="#commandTRUNCATE">Command Input</a>
<li><a href="#inpTRUNCATE">Input MTZ File</a>
<li><a href="#outTRUNCATE">Output File</a>
<!--SUMMARY_END--></FONT></B>
<li><a href="#volumeTRUNCATE">Volume, Solvent Content etc</a>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<li><a href="#wilsonTRUNCATE">Scale from Wilson Plot</a>
<!--SUMMARY_END--></FONT></B>
<li><a href="#miTRUNCATE">Analysis of Mean Intenity</a>
<li><a href="#headerTRUNCATE">Header Information to Output MTZ File</a>
<li><a href="#obsdTRUNCATE">Distribution of Observed Intensity</a>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<li><a href="#acentricTRUNCATE">Acentric Moments of Intensity</a>
<li><a href="#centricTRUNCATE">Centric Moments of intensity</a>
<!--SUMMARY_END--></FONT></B>
<li><a href="#cummTRUNCATE">Cumulative Intensity Distribution</a>
<li><a href="#resolutionTRUNCATE">Mean Amplitude vs. Resolution</a>
<li><a href="#trun-anisTRUNCATE">Anisotropic Analysis: FALLOFF</a>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</ul>
<hr>
<a name="commandTRUNCATE"><h3>Command Input</h3></a>
<pre>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#title">TITLE </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#truncate">TRUNCATE </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#nresidue">NRESIDUE </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#labout">LABOUT </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#anomalous">ANOMALOUS</a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#cell">CELL </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#contents">CONTENTS </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#header">HEADER </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#falloff">FALLOFF </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#history">HISTORY </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#labin">LABIN </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#plot">PLOT </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#ranges">RANGES </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#resolution">RESOLUTION</a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#rscale">RSCALE </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#scale">SCALE </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#symmetry">SYMMETRY </a>
<a href="/usr/pgm/ccp4-4.1/html/truncate.html#vpat">VPAT </a>
<!--SUMMARY_END--></FONT></B>
Data line--- symmetry C2221
FORMATTED OLD file opened on unit 24
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical name: SYMOP, Filename: /usr/pgm/resolve-1.04/lib/symop.lib
<!--SUMMARY_END--></FONT></B>
Data line--- cell 100.8489 107.4180 180.0439 90.0000 90.0000 90.0000
**** CELL Dimensions in MTZ file ignored ****
Data line--- truncate YES
Data line--- anomalous NO
Data line--- resolution 50.287 1.6
Data line--- nresidue 820
Data line--- plot ON
Data line--- header ALL BATCH
Data line--- falloff yes cone 30.0 PLTX
Data line--- NOHARVEST
Data line--- end
</pre>
<hr>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<a name="inpTRUNCATE"><h3>Input MTZ File</h3></a>
<!--SUMMARY_END--></FONT></B>
<pre>
(Q)QOPEN: file opened on unit 1 Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical Name: HKLIN Filename:
/usr/people/disk4/avf/sod32/scala/sod32_1/sod32_scala1_sort.mtz
<!--SUMMARY_END--></FONT></B>
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
MTZ file, Version Stamp MTZ:V1.1
* Title:
...........
* Number of Datasets = 1
* Dataset ID, project name, dataset name, cell dimensions, wavelength:
1
100.5536 107.0889 179.7309 90.0000 90.0000 90.0000
1.08000
* Number of Columns = 8
* Number of Reflections = 141073
* Missing value set to NaN in input mtz file
* HISTORY for current MTZ file :
From SORTMTZ, 5/29/01 11:21:37 using keys: H K L
From FREERFLAG, 4/20/01 16:30:32 with fraction 0.050
From TRUNCATE, 4/20/01 16:29:31
From SCALA: run at 16:26:34 on 4/20/01
From SORTMTZ, 4/20/01 15:31:49 using keys: H K L M/ISYM BATCH
From SORTMTZ, 4/20/01 15:08:27 using keys: H K L M/ISYM BATCH
REBATCH: run at 15:08:11 on 4/20/01
From SORTMTZ, 4/20/01 15:00:48 using keys: H K L M/ISYM BATCH
From MOSFLM run on 4/20/01
data from CAD on 4/20/01
* Column Labels, Types, Ranges [and Dataset IDs] :
H H 0 65
1
K H 0 69
1
L H 0 116
1
F F 13.3205 2553.4436
1
SIGF Q 2.7497 94.6878
1
IMEAN J -353.6327 65976.0078
1
SIGIMEAN Q 4.7966 4181.9106
1
FreeR_flag I 0.0000 19.0000
1
* Cell Dimensions :
100.8489 107.4180 180.0439 90.0000 90.0000 90.0000
* Resolution Range :
0.00012 0.41623 ( 91.287 - 1.550 A )
* Sort Order :
1 2 3 0 0
* Number of Symmetry Operations = 8
* Number of Primitive Operations = 4
* Space Group = 20 C2221
* Lattice Type = C
* Point Group Name = PG222
* Symmetry Operations :
Symmetry 1 X, Y, Z
1.00 0.00 0.00 0.00
0.00 1.00 0.00 0.00
0.00 0.00 1.00 0.00
0.00 0.00 0.00 1.00
Symmetry 2 -X, -Y, Z+1/2
-1.00 0.00 0.00 0.00
0.00 -1.00 0.00 0.00
0.00 0.00 1.00 0.50
0.00 0.00 0.00 1.00
Symmetry 3 -X, Y, -Z+1/2
-1.00 0.00 0.00 0.00
0.00 1.00 0.00 0.00
0.00 0.00 -1.00 0.50
0.00 0.00 0.00 1.00
Symmetry 4 X, -Y, -Z
1.00 0.00 0.00 0.00
0.00 -1.00 0.00 0.00
0.00 0.00 -1.00 0.00
0.00 0.00 0.00 1.00
Symmetry 5 X+1/2, Y+1/2, Z
1.00 0.00 0.00 0.50
0.00 1.00 0.00 0.50
0.00 0.00 1.00 0.00
0.00 0.00 0.00 1.00
Symmetry 6 -X+1/2, -Y+1/2, Z+1/2
-1.00 0.00 0.00 0.50
0.00 -1.00 0.00 0.50
0.00 0.00 1.00 0.50
0.00 0.00 0.00 1.00
Symmetry 7 -X+1/2, Y+1/2, -Z+1/2
-1.00 0.00 0.00 0.50
0.00 1.00 0.00 0.50
0.00 0.00 -1.00 0.50
0.00 0.00 0.00 1.00
Symmetry 8 X+1/2, -Y+1/2, -Z
1.00 0.00 0.00 0.50
0.00 -1.00 0.00 0.50
0.00 0.00 -1.00 0.00
0.00 0.00 0.00 1.00
Reciprocal space symmetry
Space group: C2221 ( 20) Point group: 222 Laue group: mmm
Asymmetric unit: [mmm] hkl:h>=0, k>=0, l>=0
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,-k,+l 5 -h,+k,-l 7 +h,-k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,+k,-l 6 +h,-k,+l 8 -h,+k,+l
Cell Dimensions: 100.85 107.42 180.04 90.00
90.00 90.00
* Input Program Labels :
H K L IMEAN SIGIMEAN IW(+) SIGIW(+) I(+) SIGI(+) IW(-) SIGIW(-) I(-)
SIGI(-) F
SIGF
* Input File Labels :
H K L F SIGF IMEAN SIGIMEAN FreeR_flag
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 6 7 0 0 0 0 0 0 0 0 4 5
<hr>
</pre>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<a name="outTRUNCATE"><h3>Output MTZ File</h3></a>
No output MTZ file written.
<!--SUMMARY_END--></FONT></B>
<pre>
Harvest: NO ProjectName given - no deposit file created
Width of bin : 0.0065
Number of bins : 60
Limits on H,K,L.. 0 to 63 0 to 67 0 to 112
Resolution limits in As = 50.29 1.60
as 4sinsq/lsq = 0.00040 0.39062
Resolution limits used for scaling in As = 4.00 1.60
as 4sinsq/lsq = 0.06250 0.39062
</pre>
FORMATTED OLD file opened on unit 45
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical name: ATOMSF, Filename: /usr/pgm/ccp4-4.1/lib/data/atomsf.lib
<!--SUMMARY_END--></FONT></B>
<hr>
<a name="volumeTRUNCATE"><h3>Volume, Solvent Content etc</h3></a>
<pre>
**** Volume solvent content etc ***
Asymmetric Unit Contents Scattering Factor
Constants
Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) +
BB*EXP(-B*RHO) + .. + CC)
C 4100 6 2.310 20.844 1.020
10.208 1.589 0.569 0.865 51.651 0.216
N 984 7 12.213 0.006 3.132
9.893 2.013 28.997 1.166 0.583 -11.529
O 1230 8 3.049 13.277 2.287
5.701 1.546 0.324 0.867 32.909 0.251
H 6560 1 0.493 10.511 0.323
26.126 0.140 3.142 0.041 57.800 0.003
Volume per atom = 10.0 A**3
total number of atoms in unit cell = 102992
unit cell volume = 1950413.4
F000 = 383104.0
fraction of unit cell occupied by atoms = 0.528 =====
starting resolution = 50.29
finishing resolution = 1.60
resolution increment for plotting = 0.01
</pre>
<hr>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<a name="wilsonTRUNCATE"><h3>Scale from Wilson Plot</h3></a>
<!--SUMMARY_END--></FONT></B>
<pre>
******* Wilson Plots *******
Nref is the number of observed reflections in a
hemisphere of reciprocal space.
N_unq is an estimate of the number of possible reflections
in an assymmetric unit of reciprocal space
( Nref should be approximately equal to Nsymp*N_unq)
Mn(ff) is the expected value of f**2
Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and
the corresponding resolution limit.
Mn(fobssq) is the average value of Fobs**2
If the reflections which were not measured were all weak, then Mn(Fobs**2)
is better estimated using all possible reflections N_unq
(Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED
ln(Mn((Fo**2)1))/Mn(ff) uses the average derived from Nref,
ln(Mn((Fo**2)2))/Mn(ff) uses the average derived from N_unq.
<applet width=" 700" height=" 300" code="JLogGraph.class"
codebase="/usr/pgm/ccp4-4.1/bin"><param name="table" value="
$TABLE: Wilson Plot:
$GRAPHS:Wilson Plot:A:5,8,10:
$$
Range
N_obs(P1)
N_possible(P1)
Mn(ff_allatoms)
1/resol^2
Resolution
Mn(Fsquared/n_obs)
ln(Mn(Fsquared/n_obs)/Mn(ff)
Mn(Fsquared/n_poss)
ln(Mn(Fsquared/n_poss)/Mn(ff) $$
i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs)
ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss)
lnMn(FF/n_poss)/Mn(ff)
$$
1 744 1364 2184110. 0.0047 14.60 3931 -6.32001
2144 -6.92614
2 1720 2264 2088413. 0.0104 9.80 5819 -5.88299
4421 -6.15780
3 2580 2818 1995718. 0.0169 7.70 5676 -5.86249
5197 -5.95073
4 3148 3212 1911216. 0.0233 6.56 4862 -5.97406
4765 -5.99419
5 3640 3704 1829798. 0.0297 5.80 4324 -6.04767
4250 -6.06510
6 3906 4002 1754467. 0.0362 5.25 6006 -5.67718
5862 -5.70146
7 4248 4342 1683753. 0.0427 4.84 7643 -5.39498
7478 -5.41687
8 4534 4654 1616682. 0.0492 4.51 8588 -5.23776
8367 -5.26388
9 4800 4930 1553629. 0.0557 4.24 8642 -5.19166
8415 -5.21839
10 5108 5236 1494566. 0.0622 4.01 8983 -5.11420
8764 -5.13895
11 5354 5470 1438941. 0.0687 3.81 8592 -5.12080
8410 -5.14223
12 5674 5714 1386221. 0.0752 3.65 7729 -5.18932
7675 -5.19634
13 5928 5970 1336362. 0.0817 3.50 6848 -5.27379
6800 -5.28085
14 6106 6126 1289474. 0.0883 3.37 6068 -5.35890
6049 -5.36217
15 6332 6358 1245207. 0.0947 3.25 5260 -5.46697
5238 -5.47107
16 6570 6582 1203402. 0.1012 3.14 4348 -5.62317
4340 -5.62499
17 6828 6832 1163227. 0.1078 3.05 3331 -5.85575
3329 -5.85634
18 6944 6946 1125572. 0.1143 2.96 2918 -5.95531
2917 -5.95560
19 7082 7082 1090014. 0.1207 2.88 2585 -6.04440
2585 -6.04440
20 7412 7414 1055423. 0.1272 2.80 2365 -6.10088
2364 -6.10115
21 7582 7582 1023233. 0.1338 2.73 2213 -6.13657
2213 -6.13657
22 7618 7618 992326. 0.1402 2.67 1805 -6.30924
1805 -6.30924
23 7992 7996 962977. 0.1468 2.61 1613 -6.39195
1612 -6.39245
24 7896 7896 935116. 0.1533 2.55 1526 -6.41788
1526 -6.41788
25 8322 8324 908350. 0.1597 2.50 1465 -6.42951
1465 -6.42975
26 8334 8336 882934. 0.1663 2.45 1310 -6.51297
1310 -6.51321
27 8462 8466 858649. 0.1727 2.41 1195 -6.57715
1195 -6.57762
28 8760 8762 835389. 0.1793 2.36 1188 -6.55541
1188 -6.55564
29 8718 8728 813201. 0.1858 2.32 1172 -6.54260
1170 -6.54374
30 9046 9054 791923. 0.1922 2.28 1080 -6.59775
1079 -6.59863
31 9074 9084 771635. 0.1988 2.24 1111 -6.54322
1110 -6.54432
32 9286 9304 752184. 0.2053 2.21 955 -6.66947
953 -6.67141
33 9372 9388 733488. 0.2118 2.17 888 -6.71703
886 -6.71874
34 9610 9632 715491. 0.2183 2.14 849 -6.73659
847 -6.73888
35 9594 9614 698255. 0.2248 2.11 762 -6.82010
761 -6.82218
36 9794 9836 681824. 0.2313 2.08 687 -6.89998
684 -6.90426
37 9956 9990 666026. 0.2378 2.05 585 -7.03707
583 -7.04048
38 10058 10086 650788. 0.2443 2.02 545 -7.08559
543 -7.08837
39 10070 10108 636117. 0.2508 2.00 478 -7.19307
476 -7.19683
40 10432 10468 621992. 0.2573 1.97 464 -7.19987
463 -7.20332
41 10366 10408 608457. 0.2638 1.95 400 -7.32840
398 -7.33244
42 10594 10656 595401. 0.2703 1.92 354 -7.42896
351 -7.43480
43 10548 10604 582877. 0.2768 1.90 296 -7.58560
294 -7.59090
44 10880 10942 570740. 0.2833 1.88 265 -7.67320
264 -7.67888
45 10948 11012 559046. 0.2898 1.86 230 -7.79644
229 -7.80227
46 10984 11054 547800. 0.2963 1.84 217 -7.83569
215 -7.84204
47 11184 11256 536910. 0.3028 1.82 201 -7.88793
200 -7.89434
48 11228 11310 526442. 0.3094 1.80 177 -7.99786
176 -8.00513
49 11420 11504 516261. 0.3158 1.78 172 -8.00749
171 -8.01482
50 11276 11374 506483. 0.3223 1.76 154 -8.09991
152 -8.10856
51 11702 11798 497030. 0.3288 1.74 145 -8.14167
144 -8.14984
52 11678 11792 487889. 0.3353 1.73 134 -8.20372
132 -8.21343
53 11780 11888 479064. 0.3419 1.71 124 -8.25654
123 -8.26567
54 11892 12014 470513. 0.3483 1.69 117 -8.29523
116 -8.30543
55 11840 11976 462250. 0.3549 1.68 105 -8.38542
104 -8.39684
56 12168 12306 454246. 0.3613 1.66 96 -8.45727
95 -8.46855
57 12264 12404 446480. 0.3679 1.65 90 -8.50806
89 -8.51941
58 12214 12368 438976. 0.3744 1.63 86 -8.53593
85 -8.54846
59 12438 12606 431710. 0.3809 1.62 78 -8.61358
77 -8.62700
60 12304 12490 424650. 0.3874 1.61 75 -8.64768
73 -8.66268
$$
"><b>For inline graphs use a Java browser</b></applet>
A total of 127122 reflections were included in the Wilson plot
1
1 |
90+ *
|
| ** *
|
|
|
80+
| *
| *
|
|
70+
| *
|
|
|
| *
60+ *
| *
| *
m |
e | *
a 50+
n | *
( |
F |
P | * *
s |
q 40+ *
) |
|
|
| *
|
30+ *
|
| *
| *
| *
20+
* | *
1 | *
0 | * *
* | *
* | * * ** *
- 10+ * *
2 | *
*
|
** *
|
* * * *
|
** * * * * *
0+
** * * * * ** * * *
|
|
+---+-------------+-------------+-------------+--------------+-------------+
-------------+-------------+-----------------
0 5 10 15 20
25 30 35
4*sinsq/lamdbasq *10**2
Mean Fsq calculated using
observed reflns only
1
1 |
| * *
| * *
| * *
| *
| *
-55+ *
|
| *
| *
|
| *
| **
| * *
-60+ * *
| * *
|
|
| * *
| * *
| *
-65+ * * * *
l | * *
o | *
g | * *
( |
*
F |
*
P |
s -70+
*
q |
*
/ |
*
M |
*
n |
*
( |
f |
*
f -75+
) |
*
) |
*
|
|
*
|
* *
* |
1 -80+
* *
0 |
*
* |
*
* |
* *
1 |
*
|
*
|
*
-85+
* *
|
|
* *
|
|
+---+-------------+-------------+-------------+--------------+-------------+
-------------+-------------+-----------------
0 5 10 15 20
25 30 35
4*sinsq/lamdbasq *10**2
WILSON PLOT (observed
reflections only)
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
WILSON PLOT for Ranges 11 - 60
Resolution range: 3.8148 1.6067
<!--SUMMARY_END--></FONT></B>
<pre>
LSQ Line Gradient = -21.389330
Uncertainty in Gradient = 0.3731E+00
X Intercept = -0.4582E+01
Uncertainty in Intercept = 0.4600E-01
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 21.389 SCALE = 97.72595
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
<!--SUMMARY_END--></FONT></B>
</pre>
<hr>
<a name="miTRUNCATE"><h3>Analysis of Mean Intensity</h3></a>
<pre>
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00040 0.00690 12.04 1955.1 87.7 187 347
2 0.00690 0.01340 8.64 2902.9 127.0 431 569
3 0.01340 0.01991 7.09 2829.3 113.9 647 707
4 0.01991 0.02641 6.15 2427.9 92.1 788 805
5 0.02641 0.03291 5.51 2157.5 80.7 912 928
6 0.03291 0.03942 5.04 2998.3 111.7 978 1002
7 0.03942 0.04592 4.67 3817.9 138.9 1063 1087
8 0.04592 0.05243 4.37 4288.4 149.9 1135 1165
9 0.05243 0.05893 4.12 4317.6 154.7 1201 1234
10 0.05893 0.06543 3.91 4488.2 155.3 1278 1310
11 0.06543 0.07194 3.73 4291.3 147.4 1340 1369
12 0.07194 0.07844 3.57 3860.6 129.8 1420 1430
13 0.07844 0.08495 3.43 3423.9 117.8 1482 1493
14 0.08495 0.09145 3.31 3031.2 106.6 1528 1533
15 0.09145 0.09795 3.20 2629.9 96.2 1583 1590
16 0.09795 0.10446 3.09 2172.1 81.0 1644 1647
17 0.10446 0.11096 3.00 1665.4 65.1 1707 1708
18 0.11096 0.11746 2.92 1457.9 58.1 1737 1738
19 0.11746 0.12397 2.84 1291.9 54.6 1771 1771
20 0.12397 0.13047 2.77 1181.9 51.3 1854 1855
21 0.13047 0.13698 2.70 1106.0 48.0 1896 1896
22 0.13698 0.14348 2.64 902.0 41.8 1906 1906
23 0.14348 0.14998 2.58 806.5 39.3 1998 1999
24 0.14998 0.15649 2.53 762.7 38.3 1975 1975
25 0.15649 0.16299 2.48 732.5 37.3 2081 2082
26 0.16299 0.16949 2.43 655.0 35.7 2084 2085
27 0.16949 0.17600 2.38 597.4 35.0 2116 2117
28 0.17600 0.18250 2.34 594.1 35.8 2190 2191
29 0.18250 0.18901 2.30 585.7 35.8 2180 2183
30 0.18901 0.19551 2.26 539.7 35.9 2262 2264
31 0.19551 0.20201 2.22 555.4 36.8 2269 2272
32 0.20201 0.20852 2.19 477.2 35.6 2322 2327
33 0.20852 0.21502 2.16 443.8 35.3 2343 2347
34 0.21502 0.22153 2.12 424.4 34.9 2403 2409
35 0.22153 0.22803 2.09 381.0 34.4 2399 2404
36 0.22803 0.23453 2.06 343.5 32.7 2449 2460
37 0.23453 0.24104 2.04 292.6 31.7 2489 2498
38 0.24104 0.24754 2.01 272.3 30.6 2515 2522
39 0.24754 0.25404 1.98 239.1 29.4 2518 2528
40 0.25404 0.26055 1.96 232.2 28.8 2608 2617
41 0.26055 0.26705 1.94 199.7 27.4 2592 2603
42 0.26705 0.27356 1.91 176.7 26.4 2649 2665
43 0.27356 0.28006 1.89 148.0 25.0 2637 2651
44 0.28006 0.28656 1.87 132.7 24.0 2720 2736
45 0.28656 0.29307 1.85 114.9 22.9 2738 2754
46 0.29307 0.29957 1.83 108.3 22.7 2746 2764
47 0.29957 0.30608 1.81 100.7 22.5 2796 2814
48 0.30608 0.31258 1.79 88.5 22.5 2808 2829
49 0.31258 0.31908 1.77 85.9 22.6 2855 2876
50 0.31908 0.32559 1.75 76.9 22.5 2819 2844
51 0.32559 0.33209 1.74 72.3 22.5 2926 2950
52 0.33209 0.33859 1.72 66.7 22.4 2920 2949
53 0.33859 0.34510 1.70 62.2 22.3 2945 2972
54 0.34510 0.35160 1.69 58.7 22.1 2973 3004
55 0.35160 0.35811 1.67 52.7 22.1 2961 2995
56 0.35811 0.36461 1.66 48.2 22.1 3042 3077
57 0.36461 0.37111 1.64 45.1 21.9 3066 3101
58 0.37111 0.37762 1.63 43.1 22.0 3054 3093
59 0.37762 0.38412 1.61 39.2 22.2 3110 3152
60 0.38412 0.39062 1.60 37.3 22.0 3076 3123
Analysis of mean intensity by parity for reflection classes
For each class, Mn(I/sig(I)) is given for even and odd parity with
respect to the condition,
eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n
& k+l=2n or not
Range Min_S Dmax Nref 1 2 3 4
5 6 7 8
h k l h+k
h+l k+l h+k+l h+k,h+l,k+l
1 0.00040 12.04 187 24.8 27.1 24.8 27.1 24.8 27.1 25.9
0.0 25.1 26.7 25.1 26.7 24.8 27.1 25.1 26.7
2 0.00690 8.64 431 25.2 27.4 25.2 27.4 25.6 26.9 26.3
0.0 26.4 26.2 26.4 26.2 25.6 26.9 26.4 26.2
3 0.01340 7.09 647 26.2 28.5 26.2 28.5 26.9 27.6 27.3
0.0 27.4 27.1 27.4 27.1 26.9 27.6 27.4 27.1
4 0.01991 6.15 788 25.2 28.7 25.2 28.7 26.5 27.2 26.8
0.0 26.6 27.0 26.6 27.0 26.5 27.2 26.6 27.0
5 0.02641 5.51 912 25.3 26.5 25.3 26.5 25.7 26.0 25.8
0.0 25.5 26.2 25.5 26.2 25.7 26.0 25.5 26.2
6 0.03291 5.04 978 25.8 28.8 25.8 28.8 26.4 28.2 27.2
0.0 27.3 27.1 27.3 27.1 26.4 28.2 27.3 27.1
7 0.03942 4.67 1063 27.3 29.1 27.3 29.1 27.6 28.6 28.1
0.0 27.6 28.6 27.6 28.6 27.6 28.6 27.6 28.6
8 0.04592 4.37 1135 27.7 30.0 27.7 30.0 28.3 29.4 28.8
0.0 28.8 28.8 28.8 28.8 28.3 29.4 28.8 28.8
9 0.05243 4.12 1201 27.5 29.9 27.5 29.9 28.6 28.7 28.7
0.0 28.9 28.4 28.9 28.4 28.6 28.7 28.9 28.4
10 0.05893 3.91 1278 28.1 29.5 28.1 29.5 28.4 29.1 28.8
0.0 28.3 29.3 28.3 29.3 28.4 29.1 28.3 29.3
11 0.06543 3.73 1340 28.0 29.0 28.0 29.0 28.3 28.6 28.4
0.0 28.3 28.6 28.3 28.6 28.3 28.6 28.3 28.6
12 0.07194 3.57 1420 27.7 29.3 27.7 29.3 28.3 28.7 28.5
0.0 29.1 27.9 29.1 27.9 28.3 28.7 29.1 27.9
13 0.07844 3.43 1482 26.9 28.5 26.9 28.5 27.4 28.0 27.7
0.0 27.4 27.9 27.4 27.9 27.4 28.0 27.4 27.9
14 0.08495 3.31 1528 25.8 27.7 25.8 27.7 26.3 27.2 26.7
0.0 27.0 26.4 27.0 26.4 26.3 27.2 27.0 26.4
15 0.09145 3.20 1583 25.6 26.6 25.6 26.6 25.8 26.3 26.1
0.0 26.1 26.0 26.1 26.0 25.8 26.3 26.1 26.0
16 0.09795 3.09 1644 23.9 26.0 23.9 26.0 24.3 25.4 24.9
0.0 25.0 24.8 25.0 24.8 24.3 25.4 25.0 24.8
17 0.10446 3.00 1707 22.7 24.0 22.7 24.0 22.8 23.8 23.3
0.0 23.0 23.6 23.0 23.6 22.8 23.8 23.0 23.6
18 0.11096 2.92 1737 22.7 23.0 22.7 23.0 22.7 23.0 22.8
0.0 22.9 22.8 22.9 22.8 22.7 23.0 22.9 22.8
19 0.11746 2.84 1771 21.2 22.5 21.2 22.5 21.9 21.9 21.9
0.0 21.7 22.1 21.7 22.1 21.9 21.9 21.7 22.1
20 0.12397 2.77 1854 20.7 22.4 20.7 22.4 21.3 21.8 21.6
0.0 21.5 21.6 21.5 21.6 21.3 21.8 21.5 21.6
21 0.13047 2.70 1896 20.6 21.4 20.6 21.4 20.3 21.7 21.0
0.0 20.7 21.2 20.7 21.2 20.3 21.7 20.7 21.2
22 0.13698 2.64 1906 19.6 19.9 19.6 19.9 19.4 20.2 19.8
0.0 20.0 19.6 20.0 19.6 19.4 20.2 20.0 19.6
23 0.14348 2.58 1998 18.9 19.2 18.9 19.2 19.4 18.6 19.0
0.0 19.0 19.1 19.0 19.1 19.4 18.6 19.0 19.1
24 0.14998 2.53 1975 18.1 18.8 18.1 18.8 18.4 18.5 18.4
0.0 18.5 18.4 18.5 18.4 18.4 18.5 18.5 18.4
25 0.15649 2.48 2081 17.8 18.5 17.8 18.5 18.7 17.6 18.2
0.0 18.3 18.0 18.3 18.0 18.7 17.6 18.3 18.0
26 0.16299 2.43 2084 16.2 17.7 16.2 17.7 16.7 17.1 16.9
0.0 17.1 16.8 17.1 16.8 16.7 17.1 17.1 16.8
27 0.16949 2.38 2116 15.7 16.5 15.7 16.5 16.1 16.2 16.1
0.0 16.0 16.3 16.0 16.3 16.1 16.2 16.0 16.3
28 0.17600 2.34 2190 15.5 16.0 15.5 16.0 15.3 16.2 15.8
0.0 15.8 15.7 15.8 15.7 15.3 16.2 15.8 15.7
29 0.18250 2.30 2180 15.0 15.8 15.0 15.8 15.7 15.1 15.4
0.0 15.5 15.2 15.5 15.2 15.7 15.1 15.5 15.2
30 0.18901 2.26 2262 14.1 14.7 14.1 14.7 14.3 14.5 14.4
0.0 13.9 14.8 13.9 14.8 14.3 14.5 13.9 14.8
31 0.19551 2.22 2269 14.8 14.2 14.8 14.2 14.3 14.7 14.5
0.0 14.4 14.7 14.4 14.7 14.3 14.7 14.4 14.7
32 0.20201 2.19 2322 13.2 13.5 13.2 13.5 12.8 13.9 13.3
0.0 13.1 13.5 13.1 13.5 12.8 13.9 13.1 13.5
33 0.20852 2.16 2343 12.5 12.5 12.5 12.5 12.7 12.3 12.5
0.0 12.7 12.3 12.7 12.3 12.7 12.3 12.7 12.3
34 0.21502 2.12 2403 11.4 13.0 11.4 13.0 12.2 12.2 12.2
0.0 12.3 12.1 12.3 12.1 12.2 12.2 12.3 12.1
35 0.22153 2.09 2399 10.9 11.8 10.9 11.8 11.4 11.3 11.3
0.0 11.5 11.2 11.5 11.2 11.4 11.3 11.5 11.2
36 0.22803 2.06 2449 11.1 10.4 11.1 10.4 10.7 10.9 10.8
0.0 10.5 11.1 10.5 11.1 10.7 10.9 10.5 11.1
37 0.23453 2.04 2489 9.5 10.0 9.5 10.0 9.5 10.0 9.8
0.0 9.9 9.6 9.9 9.6 9.5 10.0 9.9 9.6
38 0.24104 2.01 2515 9.2 9.5 9.2 9.5 9.2 9.5 9.3
0.0 9.2 9.5 9.2 9.5 9.2 9.5 9.2 9.5
39 0.24754 1.98 2518 8.7 8.7 8.7 8.7 8.7 8.7 8.7
0.0 8.6 8.8 8.6 8.8 8.7 8.7 8.6 8.8
40 0.25404 1.96 2608 8.3 8.8 8.3 8.8 8.1 9.0 8.6
0.0 8.7 8.5 8.7 8.5 8.1 9.0 8.7 8.5
41 0.26055 1.94 2592 7.9 7.7 7.9 7.7 7.8 7.8 7.8
0.0 7.9 7.8 7.9 7.8 7.8 7.8 7.9 7.8
42 0.26705 1.91 2649 7.2 7.4 7.2 7.4 7.2 7.4 7.3
0.0 7.4 7.2 7.4 7.2 7.2 7.4 7.4 7.2
43 0.27356 1.89 2637 6.6 6.7 6.6 6.7 6.6 6.7 6.6
0.0 6.6 6.7 6.6 6.7 6.6 6.7 6.6 6.7
44 0.28006 1.87 2720 6.2 6.1 6.2 6.1 6.0 6.3 6.2
0.0 6.3 6.0 6.3 6.0 6.0 6.3 6.3 6.0
45 0.28656 1.85 2738 5.6 5.8 5.6 5.8 5.7 5.7 5.7
0.0 5.8 5.6 5.8 5.6 5.7 5.7 5.8 5.6
46 0.29307 1.83 2746 5.3 5.6 5.3 5.6 5.3 5.6 5.5
0.0 5.4 5.5 5.4 5.5 5.3 5.6 5.4 5.5
47 0.29957 1.81 2796 4.9 5.3 4.9 5.3 5.1 5.1 5.1
0.0 4.9 5.3 4.9 5.3 5.1 5.1 4.9 5.3
48 0.30608 1.79 2808 4.6 4.7 4.6 4.7 4.7 4.6 4.6
0.0 4.7 4.6 4.7 4.6 4.7 4.6 4.7 4.6
49 0.31258 1.77 2855 4.4 4.6 4.4 4.6 4.7 4.4 4.5
0.0 4.6 4.4 4.6 4.4 4.7 4.4 4.6 4.4
50 0.31908 1.75 2819 4.0 4.4 4.0 4.4 4.2 4.2 4.2
0.0 4.1 4.3 4.1 4.3 4.2 4.2 4.1 4.3
51 0.32559 1.74 2926 4.1 3.9 4.1 3.9 3.9 4.0 4.0
0.0 4.0 3.9 4.0 3.9 3.9 4.0 4.0 3.9
52 0.33209 1.72 2920 3.7 3.7 3.7 3.7 3.8 3.6 3.7
0.0 3.7 3.7 3.7 3.7 3.8 3.6 3.7 3.7
53 0.33859 1.70 2945 3.4 3.6 3.4 3.6 3.6 3.3 3.5
0.0 3.4 3.6 3.4 3.6 3.6 3.3 3.4 3.6
54 0.34510 1.69 2973 3.4 3.3 3.4 3.3 3.2 3.5 3.3
0.0 3.3 3.4 3.3 3.4 3.2 3.5 3.3 3.4
55 0.35160 1.67 2961 3.1 2.9 3.1 2.9 2.9 3.1 3.0
0.0 2.9 3.1 2.9 3.1 2.9 3.1 2.9 3.1
56 0.35811 1.66 3042 2.8 2.7 2.8 2.7 2.7 2.9 2.8
0.0 2.8 2.7 2.8 2.7 2.7 2.9 2.8 2.7
57 0.36461 1.64 3066 2.7 2.6 2.7 2.6 2.7 2.7 2.7
0.0 2.7 2.6 2.7 2.6 2.7 2.7 2.7 2.6
58 0.37111 1.63 3054 2.4 2.5 2.4 2.5 2.4 2.5 2.5
0.0 2.5 2.5 2.5 2.5 2.4 2.5 2.5 2.5
59 0.37762 1.61 3110 2.3 2.3 2.3 2.3 2.3 2.2 2.3
0.0 2.2 2.4 2.2 2.4 2.3 2.2 2.2 2.4
60 0.38412 1.60 3076 2.2 2.2 2.2 2.2 2.2 2.2 2.2
0.0 2.2 2.2 2.2 2.2 2.2 2.2 2.2 2.2
Totals: 127122 11.7 12.1 11.7 12.1 11.8 12.0 11.9
0.0 11.9 11.9 11.9 11.9 11.8 12.0 11.9 11.9
Explicit scale given
Amplitudes will be scaled by 100.000 from sqrt(I)
</pre>
<hr>
<a name="headerTRUNCATE"><h3>Header Information to Output MTZ File</h3></a>
<pre>
No output MTZ file written.
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Number of reflections input = 128322
Number of terms output = 0
<!--SUMMARY_END--></FONT></B>
Number of terms rejected = 0
( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI -
4.0*SDobs )
</pre>
<hr>
<a name="obsdTRUNCATE"><h3>Distributions of Observed Intensity</h3></a>
<pre>
Distributions of Observed Intensity Magnitudes
----------------------------------------------
Tables below give percentage of terms for which I.le.Z
where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lamda)**2)
Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4
(labelled Moment2, Moment3, Moment4))
Z values in tables :
0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
</pre>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<a name="acentricTRUNCATE"><h3>Acentric Moments of Intensity</h3></a>
<!--SUMMARY_END--></FONT></B>
<pre>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
ACENTRIC MOMENTS OF INTENSITY
------------------------------
THEORETICAL Distribution
9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2
2.00 6.00 24.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
<!--SUMMARY_END--></FONT></B>
<applet width=" 400" height=" 300" code="JLogGraph.class"
codebase="/usr/pgm/ccp4-4.1/bin"><param name="table" value="
Range Nref N(Z)
Moment2 Moment3 Moment4
----- ---- ----
------- ------- -------
$TABLE: Acentric Moments of (I**k)/(I)**k for k = 0.5,1.5,2,3,4:
$GRAPHS : 1st & 3rd Moment of E (Expected values = 0.866, 1.339Perfect
twin = 0.94, 1.175):0|0.391x0|2:2,17,18:
: 2nd Moment of I or z or E**2 (Expected value = 2, Perfect Twin =
1.5):0|0.391x0|5:2,14:
: 3rd & 4th Moment of I or z (Expected value = 6, 24 Perfect Twin 3,
7.5):0|0.391x0|48:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10
MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0069 136 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 1.8 3.9 9.8 0.9 1.3
2 0.0134 361 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 1.7 3.9 10.2 0.9 1.3
3 0.0199 541 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 1.8 4.3 12.4 0.9 1.3
4 0.0264 678 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 5.5 19.3 0.9 1.3
5 0.0329 797 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 5.9 21.0 0.9 1.3
6 0.0394 866 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 6.0 22.8 0.9 1.3
7 0.0459 949 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 5.4 18.5 0.9 1.3
8 0.0524 1020 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 5.5 19.8 0.9 1.3
9 0.0589 1091 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 1.9 4.8 15.0 0.9 1.3
10 0.0654 1168 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 1.9 5.0 15.8 0.9 1.3
11 0.0719 1215 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 1.9 5.5 19.3 0.9 1.3
12 0.0784 1306 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 6.1 25.3 0.9 1.3
13 0.0849 1362 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 6.1 24.4 0.9 1.3
14 0.0914 1405 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 5.7 21.8 0.9 1.3
15 0.0980 1471 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 5.9 22.4 0.9 1.3
16 0.1045 1517 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 6.2 25.6 0.9 1.3
17 0.1110 1594 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.1 7.0 31.6 0.9 1.4
18 0.1175 1607 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.1 7.2 34.9 0.9 1.4
19 0.1240 1660 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.2 8.3 45.6 0.9 1.4
20 0.1305 1722 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.1 6.8 28.6 0.9 1.4
21 0.1370 1773 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.2 7.5 35.6 0.9 1.4
22 0.1435 1783 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.1 7.0 32.0 0.9 1.4
23 0.1500 1879 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.0 5.9 21.4 0.9 1.3
24 0.1565 1858 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.1 6.9 31.0 0.9 1.4
25 0.1630 1951 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.3 8.7 49.2 0.9 1.4
26 0.1695 1964 99.8 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.3 9.5 57.7 0.9 1.4
27 0.1760 1995 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.3 8.3 41.8 0.9 1.4
28 0.1825 2069 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.2 8.5 47.9 0.9 1.4
29 0.1890 2059 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.3 8.3 42.5 0.9 1.4
30 0.1955 2145 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.4 10.0 58.8 0.9 1.4
31 0.2020 2143 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.2 8.0 38.2 0.9 1.4
32 0.2085 2203 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.2 7.7 35.9 0.9 1.4
33 0.2150 2224 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.3 8.8 45.8 0.9 1.4
34 0.2215 2284 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.3 8.9 49.4 0.9 1.4
35 0.2280 2276 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.2 8.3 45.5 0.9 1.4
36 0.2345 2342 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.2 7.6 35.4 0.9 1.4
37 0.2410 2364 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.3 9.3 60.4 0.9 1.4
38 0.2475 2397 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.3 9.2 51.3 0.9 1.4
39 0.2540 2403 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.4 9.4 54.6 0.9 1.4
40 0.2605 2488 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.5 10.0 56.7 0.8 1.5
41 0.2671 2476 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.4 9.4 48.4 0.8 1.5
42 0.2736 2533 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.4 8.8 43.2 0.9 1.4
43 0.2801 2523 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 11.8 72.2 0.8 1.5
44 0.2866 2605 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 12.1 83.1 0.8 1.5
45 0.2931 2616 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.6 11.4 70.4 0.8 1.5
46 0.2996 2631 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 11.5 66.1 0.8 1.5
47 0.3061 2687 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 11.5 69.7 0.8 1.5
48 0.3126 2682 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.6 10.5 58.4 0.8 1.5
49 0.3191 2741 99.8 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 13.9 99.7 0.8 1.6
50 0.3256 2711 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 13.1 97.3 0.8 1.6
51 0.3321 2814 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 14.2 118.8 0.8 1.6
52 0.3386 2800 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.6 11.2 80.6 0.8 1.5
53 0.3451 2829 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.6 11.0 76.9 0.8 1.5
54 0.3516 2871 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 10.9 63.5 0.8 1.5
55 0.3581 2839 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.9 13.4 92.0 0.8 1.6
56 0.3646 2933 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 12.0 76.3 0.8 1.6
57 0.3711 2955 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.9 12.4 78.3 0.8 1.6
58 0.3776 2949 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 11.0 60.9 0.8 1.6
59 0.3841 2985 99.8 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.0 14.5 113.8 0.8 1.6
60 0.3906 2971 99.8 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.2 14.9 105.7 0.8 1.7
$$
"><b>For inline graphs use a Java browser</b></applet>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Totals of Observed Distributions (averages) :
120217 99.9 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.43 9.65 57.04 0.01 0.00
<!--SUMMARY_END--></FONT></B>
</pre>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<a name="centricTRUNCATE"><h3>Centric Moments of Intensity</h3></a>
<!--SUMMARY_END--></FONT></B>
<pre>
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3
3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
<applet width=" 400" height=" 300" code="JLogGraph.class"
codebase="/usr/pgm/ccp4-4.1/bin"><param name="table" value="
Range Nref N(Z)
Moment2 Moment3 Moment4
----- ---- ----
------- ------- -------
$TABLE: Centric Moments of (I**k)/(I)**k for k = 0.5,1.5,2,3,4:
$GRAPHS : 1st & 3rd Moments (E) (Expected =
0.798,1.596):0|0.391x0|4:2,17,18:
: 2nd Moment of I or z or E**2 (Expected = 3):0|0.391x0|5:2,14:
: 3rd & 4th Moment of I or z (Expected = 15,105):0|0.391x0|120:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10
MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0069 51 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 1.8 3.8 9.3 0.9 1.3
2 0.0134 70 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.1 5.7 17.9 0.8 1.4
3 0.0199 106 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 11.3 53.2 0.8 1.6
4 0.0264 110 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.5 9.2 40.7 0.8 1.5
5 0.0329 115 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 10.3 46.7 0.8 1.5
6 0.0394 112 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.3 20.7 181.4 0.8 1.7
7 0.0459 114 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 10.8 51.4 0.8 1.5
8 0.0524 115 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 12.6 82.0 0.8 1.5
9 0.0589 110 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 12.6 78.3 0.8 1.6
10 0.0654 110 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.6 11.9 76.8 0.8 1.5
11 0.0719 125 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.4 7.6 28.8 0.8 1.5
12 0.0784 114 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.0 14.0 81.6 0.8 1.6
13 0.0849 120 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.0 12.6 63.4 0.8 1.6
14 0.0914 123 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.0 13.8 75.5 0.8 1.6
15 0.0980 112 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.5 8.3 31.7 0.8 1.5
16 0.1045 127 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.0 14.0 78.5 0.8 1.6
17 0.1110 113 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.2 15.2 86.7 0.8 1.7
18 0.1175 130 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.3 16.7 106.7 0.8 1.7
19 0.1240 111 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 12.6 81.4 0.8 1.5
20 0.1305 132 99.2 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.0 17.5 153.1 0.8 1.6
21 0.1370 123 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.9 12.8 70.6 0.8 1.6
22 0.1435 123 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 12.7 74.5 0.8 1.6
23 0.1500 119 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.8 21.7 142.7 0.8 1.8
24 0.1565 117 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.6 21.7 164.4 0.8 1.7
25 0.1630 130 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.1 14.7 89.9 0.8 1.6
26 0.1695 120 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.8 22.3 158.0 0.8 1.8
27 0.1760 121 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 10.3 48.9 0.8 1.5
28 0.1825 121 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.4 18.2 121.7 0.8 1.7
29 0.1890 121 99.2 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 4.4 43.9 602.9 0.8 1.8
30 0.1955 117 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.3 15.8 88.2 0.8 1.7
31 0.2020 126 99.2 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.5 22.2 193.8 0.8 1.7
32 0.2085 119 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.0 13.7 77.6 0.8 1.6
33 0.2150 119 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.4 17.7 110.8 0.8 1.7
34 0.2215 119 99.2 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.8 24.5 209.6 0.8 1.8
35 0.2280 123 99.2 99.2 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 7.1 142.6 3502.4 0.8 2.1
36 0.2345 107 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.1 14.8 88.0 0.8 1.6
37 0.2410 125 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.6 21.6 165.1 0.8 1.7
38 0.2475 118 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.9 11.1 46.8 0.8 1.6
39 0.2540 115 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.9 12.4 67.2 0.8 1.6
40 0.2605 120 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.1 14.2 90.4 0.8 1.7
41 0.2671 116 99.1 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.8 27.5 268.1 0.8 1.8
42 0.2736 116 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.8 10.0 41.1 0.8 1.6
43 0.2801 114 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 2.7 10.3 49.0 0.8 1.6
44 0.2866 115 99.1 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 4.0 24.1 176.1 0.8 1.9
45 0.2931 122 99.2 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 4.1 25.2 197.5 0.8 1.9
46 0.2996 115 98.3 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 5.7 53.9 643.7 0.7 2.2
47 0.3061 109 97.2 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 4.8 40.0 403.8 0.7 2.0
48 0.3126 126 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.2 14.4 74.2 0.8 1.7
49 0.3191 114 98.2 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 4.8 38.3 367.1 0.8 2.0
50 0.3256 108 98.1 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 6.4 58.5 675.2 0.7 2.4
51 0.3321 112 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.9 22.6 181.7 0.8 1.9
52 0.3386 120 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 4.2 23.6 170.0 0.8 2.0
53 0.3451 116 99.1 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 5.0 36.8 363.7 0.8 2.1
54 0.3516 102 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 4.0 19.8 118.2 0.8 1.9
55 0.3581 122 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.6 15.0 76.9 0.8 1.9
56 0.3646 109 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 4.9 31.5 246.5 0.8 2.2
57 0.3711 111 99.1 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 5.7 38.3 479.0 0.8 2.3
58 0.3776 105 97.1 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 9.8 140.9 2510.5 0.7 3.0
59 0.3841 125 99.2 99.2 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 11.9 303.4 9703.8 0.7 3.0
60 0.3906 105 100.0 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 6.4 35.0 300.9 0.8 2.6
$$
"><b>For inline graphs use a Java browser</b></applet>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Totals of Observed Distributions (averages) :
6905 99.7 100.0 100.0 100.0 100.0 100.0 100.0
100.0 100.0 100.0 3.79 28.80 424.62 0.14 0.00
<!--SUMMARY_END--></FONT></B>
</pre>
<hr>
<a name="cummTRUNCATE"><h3>Cumulative Intensity Distribution</h3></a>
<pre>
<applet width=" 400" height=" 300" code="JLogGraph.class"
codebase="/usr/pgm/ccp4-4.1/bin"><param name="table" value="
$TABLE: Cumulative intensity distribution:
$GRAPHS
:Cumulative intensity distribution (Acentric and centric)
:N:1,2,3,4,5:
$$
Z N(Z)Atheor N(Z)Acen N(Z)Ctheor N(Z)Cen $$
$$
0.0 0.0 0.0 0.0 0.0
0.1 9.5 99.9 24.8 99.7
0.2 18.1 100.0 34.5 100.0
0.3 25.9 100.0 41.6 100.0
0.4 33.0 100.0 47.3 100.0
0.5 39.3 100.0 52.1 100.0
0.6 45.1 100.0 56.1 100.0
0.7 50.3 100.0 59.7 100.0
0.8 55.1 100.0 62.9 100.0
0.9 59.3 100.0 65.7 100.0
1.0 63.2 100.0 68.3 100.0
$$
"><b>For inline graphs use a Java browser</b></applet>
</pre>
<hr>
<a name="resolutionTRUNCATE"><h3>Mean Amplitude vs. Resolution</h3></a>
<pre>
<applet width=" 400" height=" 300" code="JLogGraph.class"
codebase="/usr/pgm/ccp4-4.1/bin"><param name="table" value="
$TABLE: Amplitude analysis against resolution:
$GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12:
$$
Range 1/resol^2 Dmax Nref Mn(I) Mn(sd) Mn(I)/Mn(sd) Mn(I/sd) Mn(F)
Mn(sd) Mn(F)/Mn(sd) Mn(F/sd) $$
$$
1 0.0069 12.04 187 3928.08 176.52 22.25
25.89 5568.95 129.66 42.95 51.67
2 0.0134 8.64 431 5817.88 254.93 22.82
26.28 6768.71 153.51 44.09 52.45
3 0.0199 7.09 647 5660.93 228.13 24.81
27.26 6653.49 143.25 46.45 54.41
4 0.0264 6.15 788 4856.93 184.35 26.35
26.83 6120.69 126.38 48.43 53.56
5 0.0329 5.51 912 4323.42 161.81 26.72
25.83 5734.49 120.94 47.42 51.58
6 0.0394 5.04 978 6002.82 223.86 26.82
27.25 6750.73 138.66 48.68 54.42
7 0.0459 4.67 1063 7648.79 278.31 27.48
28.10 7640.12 150.27 50.84 56.13
8 0.0524 4.37 1135 8581.76 300.08 28.60
28.84 8148.40 154.72 52.66 57.62
9 0.0589 4.12 1201 8637.08 309.66 27.89
28.66 8206.67 160.46 51.14 57.24
10 0.0654 3.91 1278 8977.22 310.61 28.90
28.78 8357.30 159.52 52.39 57.52
11 0.0719 3.73 1340 8588.52 295.05 29.11
28.44 8179.01 159.45 51.30 56.83
12 0.0784 3.57 1420 7725.74 259.75 29.74
28.50 7749.18 149.88 51.70 56.91
13 0.0849 3.43 1482 6847.72 235.64 29.06
27.67 7305.80 148.79 49.10 55.26
14 0.0914 3.31 1528 6065.65 213.56 28.40
26.72 6852.92 147.91 46.33 53.36
15 0.0980 3.20 1583 5259.77 192.45 27.33
26.06 6374.87 144.50 44.12 52.06
16 0.1045 3.09 1644 4346.56 162.17 26.80
24.88 5773.21 138.01 41.83 49.72
17 0.1110 3.00 1707 3330.77 130.27 25.57
23.30 5028.81 133.32 37.72 46.59
18 0.1175 2.92 1737 2916.16 116.25 25.08
22.84 4714.79 128.74 36.62 45.65
19 0.1240 2.84 1771 2583.83 109.19 23.66
21.86 4409.83 130.03 33.91 43.72
20 0.1305 2.77 1854 2369.44 102.99 23.01
21.56 4246.97 127.75 33.24 43.12
21 0.1370 2.70 1896 2212.12 95.93 23.06
20.98 4087.08 124.06 32.94 41.94
22 0.1435 2.64 1906 1804.35 83.59 21.58
19.77 3691.29 124.69 29.60 39.54
23 0.1500 2.58 1998 1612.97 78.65 20.51
19.04 3509.65 125.75 27.91 38.06
24 0.1565 2.53 1975 1525.72 76.69 19.90
18.44 3394.95 127.57 26.61 36.88
25 0.1630 2.48 2081 1465.31 74.71 19.61
18.15 3315.81 128.17 25.87 36.31
26 0.1695 2.43 2084 1309.96 71.39 18.35
16.93 3114.99 133.71 23.30 33.87
27 0.1760 2.38 2116 1195.09 70.08 17.05
16.11 3001.43 134.74 22.28 32.24
28 0.1825 2.34 2190 1188.25 71.64 16.59
15.76 2989.96 138.71 21.55 31.53
29 0.1890 2.30 2180 1171.54 71.60 16.36
15.39 2955.33 140.97 20.96 30.81
30 0.1955 2.26 2262 1081.14 71.75 15.07
14.39 2822.58 147.18 19.18 28.83
31 0.2020 2.22 2269 1110.84 73.72 15.07
14.52 2895.14 146.95 19.70 29.02
32 0.2085 2.19 2322 954.54 71.17 13.41
13.33 2679.57 155.14 17.27 26.72
33 0.2150 2.16 2343 887.61 70.56 12.58
12.48 2584.74 158.86 16.27 24.94
34 0.2215 2.12 2403 849.02 69.77 12.17
12.20 2530.31 160.27 15.79 24.38
35 0.2280 2.09 2399 762.14 68.84 11.07
11.34 2409.16 164.30 14.66 22.64
36 0.2345 2.06 2449 687.01 65.54 10.48
10.78 2291.50 165.92 13.81 21.55
37 0.2410 2.04 2489 585.23 63.37 9.24
9.77 2106.60 172.86 12.19 19.56
38 0.2475 2.01 2515 544.75 61.28 8.89
9.34 2019.09 174.66 11.56 18.71
39 0.2540 1.98 2518 478.28 58.86 8.13
8.71 1900.58 174.54 10.89 17.48
40 0.2605 1.96 2608 464.43 57.64 8.06
8.58 1853.55 174.17 10.64 17.33
41 0.2671 1.94 2592 399.52 54.84 7.28
7.82 1718.50 176.22 9.75 15.82
42 0.2736 1.91 2649 353.51 52.83 6.69
7.29 1630.30 176.04 9.26 14.72
43 0.2801 1.89 2637 295.93 50.05 5.91
6.61 1483.82 176.72 8.40 13.52
44 0.2866 1.87 2720 265.47 48.01 5.53
6.17 1398.08 176.97 7.90 12.70
45 0.2931 1.85 2738 229.84 45.90 5.01
5.70 1309.26 177.75 7.37 11.75
46 0.2996 1.83 2746 216.58 45.39 4.77
5.45 1265.59 178.34 7.10 11.32
47 0.3061 1.81 2796 201.47 45.01 4.48
5.10 1225.84 179.76 6.82 10.60
48 0.3126 1.79 2808 177.03 44.98 3.94
4.64 1158.83 185.40 6.25 9.61
49 0.3191 1.77 2855 171.89 45.16 3.81
4.53 1137.10 187.03 6.08 9.42
50 0.3256 1.75 2819 153.75 44.99 3.42
4.18 1083.73 187.95 5.77 8.80
51 0.3321 1.74 2926 144.68 45.07 3.21
3.96 1054.81 191.32 5.51 8.33
52 0.3386 1.72 2920 133.56 44.83 2.98
3.70 1017.37 193.38 5.26 7.77
53 0.3451 1.70 2945 124.34 44.58 2.79
3.48 982.98 194.95 5.04 7.35
54 0.3516 1.69 2973 117.49 44.23 2.66
3.35 958.73 195.18 4.91 7.11
55 0.3581 1.67 2961 105.51 44.27 2.38
3.00 907.28 197.90 4.58 6.47
56 0.3646 1.66 3042 96.46 44.21 2.18
2.78 870.97 199.35 4.37 6.05
57 0.3711 1.64 3066 90.12 43.89 2.05
2.65 844.51 200.81 4.21 5.78
58 0.3776 1.63 3054 86.19 44.03 1.96
2.49 826.43 200.89 4.11 5.47
59 0.3841 1.61 3110 78.39 44.51 1.76
2.29 789.04 203.88 3.87 5.10
60 0.3906 1.60 3076 74.54 43.99 1.69
2.20 772.12 201.98 3.82 4.98
$$
"><b>For inline graphs use a Java browser</b></applet>
TOTALS 127122 1530.57 85.30 17.94 11.91 2718.80
166.47 16.33 23.99
</pre>
<hr>
<a name="anisTRUNCATE"><h3>Anisotropic Analysis: FALLOFF</h3></a>
<pre>
ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
--------------------------------------------------------------------------
Direction 1 is perpendicular to b* and Direction 3
Direction 2 is along b*
Direction 3 is perpendicular to a* and b*
<applet width=" 400" height=" 300" code="JLogGraph.class"
codebase="/usr/pgm/ccp4-4.1/bin"><param name="table" value="
$TABLE: Anisotropy analysis (FALLOFF). ...........
:
$GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: Mn(F/sd) v.
resolution:A:1,6,7,8,9:: No. reflections v. resolution:A:1,10,11,12,13:
$$
1/resol^2 Mn(F(d1)) Mn(F(d2)) Mn(F(d3)) Mn(F(ov)) Mn(F/sd(d1))
Mn(F/sd(d2)) Mn(F/sd(d3)) Mn(F/sd(ov)) N(d1) N(d2) N(d3) N(ov)
$$
$$
0.00651 5234.33 5820.83 4076.88 5494.99 68.93 56.38 32.68
51.26 26 20 24 166
0.01302 6389.39 7188.17 4878.10 6667.66 69.72 50.81 33.63
52.34 63 50 53 417
0.01953 6926.45 6571.81 5541.36 6737.71 73.64 47.80 36.35
54.48 87 90 75 628
0.02604 6143.00 6245.59 4853.78 6162.82 73.29 44.72 41.65
53.97 119 116 106 795
0.03255 5886.17 5591.49 5572.53 5758.42 72.04 41.62 40.63
51.44 122 126 116 900
0.03906 6501.13 5869.67 6126.37 6644.64 75.82 41.68 42.56
54.00 134 132 134 981
0.04557 7475.39 7155.56 6425.87 7572.82 75.86 47.18 39.77
55.93 149 155 143 1067
0.05208 7957.85 7416.25 7714.71 8159.19 80.07 45.51 43.86
57.91 162 170 143 1129
0.05859 7959.02 8019.64 7685.47 8196.87 80.39 49.19 39.17
57.27 161 156 154 1195
0.06510 9230.66 7461.58 7445.73 8336.11 83.90 43.98 41.00
57.14 173 186 174 1277
0.07161 7848.31 7868.87 7658.24 8170.18 79.10 46.27 42.69
56.99 185 192 168 1342
0.07812 8156.69 7145.58 7405.96 7794.71 83.68 44.10 43.11
57.20 199 194 189 1414
0.08464 7384.79 6901.68 7642.09 7347.22 79.05 42.37 43.14
55.23 206 204 199 1474
0.09115 7193.13 5752.65 7240.21 6844.44 77.02 35.07 42.18
53.32 207 213 205 1528
0.09766 6304.02 5572.09 7429.21 6422.63 75.18 36.50 42.97
52.16 214 220 220 1586
0.10417 5459.23 4911.76 6297.19 5811.62 70.86 33.40 39.08
49.97 231 230 225 1652
0.11068 5055.13 3975.30 5306.26 5042.09 67.91 26.55 39.66
46.47 227 225 231 1691
0.11719 4952.32 4029.93 5059.68 4750.54 67.12 28.90 39.08
45.98 242 241 240 1743
0.12370 4320.69 3558.18 5201.35 4399.46 63.63 25.71 38.57
43.64 244 241 249 1787
0.13021 4354.77 3378.12 5037.28 4257.67 63.72 23.93 38.39
42.98 242 245 248 1824
0.13672 4032.44 3298.38 4631.35 4102.46 59.83 24.46 37.65
42.28 264 267 261 1908
0.14323 3464.49 2842.90 4049.94 3689.00 52.84 20.34 35.64
39.40 260 257 268 1902
0.14974 3476.82 2739.16 3701.45 3505.86 54.02 19.02 32.98
38.05 261 276 264 1996
0.15625 3492.25 2778.90 3833.19 3417.59 53.61 19.38 34.90
37.22 274 264 279 1986
0.16276 3341.06 2788.87 3689.47 3329.46 50.85 19.66 33.83
36.30 287 275 289 2072
0.16927 3226.21 2432.22 3492.74 3109.21 49.46 15.92 32.97
33.81 280 291 275 2090
0.17578 2998.58 2229.97 3504.07 3013.09 44.74 13.15 32.48
32.47 292 293 300 2119
0.18229 3110.13 2301.54 3600.62 2979.52 45.87 13.68 31.43
31.33 290 290 291 2187
0.18880 2783.51 2120.16 3480.61 2975.53 40.14 11.95 31.77
31.10 305 301 309 2185
0.19531 2785.57 2013.50 3639.33 2815.23 39.58 11.00 31.75
28.81 297 313 299 2259
0.20182 2836.97 2307.58 3479.87 2879.69 40.51 12.61 29.80
28.88 325 308 319 2278
0.20833 2747.39 1962.83 3192.56 2693.25 38.05 9.76 27.81
26.81 312 310 314 2328
0.21484 2477.18 1981.13 3216.68 2590.81 32.34 9.40 28.46
25.10 322 322 316 2343
0.22135 2445.00 1874.79 3037.76 2532.06 32.47 8.32 27.35
24.33 328 338 321 2393
0.22786 2353.57 1906.30 3053.70 2415.48 30.81 8.16 26.95
22.68 321 321 324 2395
0.23437 2410.89 1833.15 2683.10 2295.34 31.51 7.92 24.80
21.69 332 326 318 2460
0.24089 2157.67 1669.22 2386.93 2112.54 27.01 6.84 22.26
19.58 345 341 346 2499
0.24740 1973.80 1521.44 2347.00 2016.61 24.20 5.86 21.79
18.67 335 345 328 2517
0.25391 1903.75 1379.39 2204.95 1904.83 22.55 5.30 21.16
17.55 354 349 344 2516
0.26042 1832.34 1207.56 2285.97 1852.77 22.39 4.35 21.57
17.28 342 351 350 2601
0.26693 1804.71 1245.56 2043.74 1726.46 21.57 4.72 19.09
15.95 356 360 344 2600
0.27344 1689.49 1249.79 2117.26 1625.67 20.27 4.80 20.48
14.66 357 351 346 2651
0.27995 1537.89 1029.59 1907.34 1488.21 17.84 3.81 18.53
13.55 367 375 363 2650
0.28646 1444.74 944.40 1701.57 1400.68 16.68 3.40 16.41
12.71 357 367 346 2719
0.29297 1362.28 866.99 1568.99 1313.65 15.09 3.05 15.22
11.84 386 372 364 2734
0.29948 1287.20 835.10 1649.74 1262.31 13.93 2.99 16.16
11.28 376 376 370 2754
0.30599 1260.89 856.29 1603.16 1228.05 13.16 3.10 15.94
10.64 377 389 361 2793
0.31250 1151.73 838.22 1412.71 1157.37 10.93 2.87 13.55
9.58 394 386 366 2818
0.31901 1117.51 835.32 1433.79 1137.08 10.29 2.86 13.59
9.43 378 380 370 2845
0.32552 1102.36 792.59 1389.90 1084.50 10.09 2.69 12.90
8.79 401 398 362 2820
0.33203 1041.50 776.69 1294.59 1055.25 9.03 2.63 11.76
8.33 391 390 372 2928
0.33854 1031.97 771.72 1213.32 1019.23 9.02 2.55 10.57
7.82 401 408 383 2927
0.34505 1025.35 734.66 1205.94 982.13 8.69 2.47 10.40
7.33 406 389 381 2952
0.35156 1011.14 741.05 1202.31 958.84 8.33 2.50 10.29
7.10 402 411 379 2975
0.35807 918.07 709.13 1137.19 906.30 6.93 2.37 9.57
6.46 405 405 370 2964
0.36458 852.33 690.22 1078.13 872.32 6.06 2.34 9.03
6.06 413 421 387 3046
0.37109 859.96 670.01 981.57 843.89 6.16 2.31 7.83
5.77 428 425 390 3067
0.37760 868.64 662.70 1009.49 827.58 6.21 2.28 7.75
5.49 406 405 388 3056
0.38411 787.12 652.36 926.53 788.73 5.11 2.25 7.05
5.10 442 442 383 3115
0.39062 784.09 622.17 907.59 772.00 5.23 2.21 6.80
4.98 404 428 384 3078
$$
"><b>For inline graphs use a Java browser</b></applet>
Average F (d1 d2 d3) + overall average: 2738.76 2245.48 3027.25
2718.80
number A-AX reflections less than 30.0 degrees from dir1 17366
number B-AX reflections less than 30.0 degrees from dir2 17422
number C-AX reflections less than 30.0 degrees from dir3 16820
number overall reflections 127122
Direction 1 is plotted as a thick line
Direction 2 is plotted as a hollow line with boxes at regular intervals of
resolution
Direction 3 is plotted as a thin line
(Q)QOPEN: file opened on unit 1 Status: UNKNOWN
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical Name: PLOT Filename: /tmp/avf/sod32_1_25_falloff.plt
<!--SUMMARY_END--></FONT></B>
Number of out-of-bounds plot errors: 70
END PLOT: Picture number 1
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
TRUNCATE: Normal termination
Times: User: 8.4s System: 0.3s Elapsed: 0:10
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>
#CCP4I TERMINATION STATUS 0 No output file from Truncate??
#CCP4I TERMINATION TIME 29 May 2001 11:42:17
#CCP4I TERMINATION OUTPUT_FILES /tmp/avf/sod32_1_25_falloff.plt TEMPORARY
#CCP4I MESSAGE Task failed
************************************************************************
Gloria Borgstahl Office (419) 530-1501
University of Toledo
Department of Chemistry Lab (419) 530-1581
Wolfe Hall Room 3214
2801 West Bancroft Street FAX (419) 530-4033
Toledo, OH 43606-3390
Assistant Professor http://sbl.chem.utoledo.edu/geob
Hobbies: Biochemistry, Protein Crystallography, DNA metabolism,
Breast Cancer, Physical Characterization of Protein Crystals, X-ray
diffraction physics, Arthur, Blues Clues, Little Bear and Franklin.
*****************************************************************************