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[ccp4bb]: Reporting Data Statistics !
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Hi Everyone,
I apologize for this non-CCP4 question.
I am trying to find out the foll. from my scale output file processed
with Denzo that I would like to report in my publication:
1. no. of unique reflections (Is it = 131853 OR 124523 OR 120181 ? See
below!)
3. overall redundancy of the dataset
Scalepack shows several different numbers all over the logfile and I
would like to find out the 'correct' numbers to report. I have copied
various parts of the logfile where this information occurs:
-------------------------
Storage required for H list 51 K list 2208 unique reflection list
***131853***
Hkl's refined: 116900 N.Chi**2: 176.463 Decrease: 173.950 * 432819 =
7.53E+07
Hkl's refined: 116900 N.Chi**2: 1.002 Decrease: 0.015 * 432819 =
6609.1
Hkl's refined: 116900 N.Chi**2: 0.984 Decrease: 0.000 * 432819
= 152.0
Hkl's refined: 116900 N.Chi**2: 0.983 Decrease: 0.000 * 432819
= 15.8
Hkl's refined: 116900 N.Chi**2: 0.983 Decrease: 0.000 * 432819
= 2.1
Hkl's refined: 116900 N.Chi**2: 0.983 Decrease: 0.000 * 432819
= 0.3
--------------------------
Shell I/Sigma in resolution shells:
Lower Upper No. of reflections with I / Sigma less than
limit limit 0 1 2 3 5 10 20 >20 total
100.00 4.94 21 33 43 52 79 184 1720 8160 9880
4.94 3.92 14 23 32 45 78 169 1042 8516 9558
3.92 3.43 15 26 48 67 134 307 1410 8058 9468
3.43 3.11 23 45 88 139 273 643 2169 7279 9448
3.11 2.89 58 132 260 387 670 1442 3782 5604 9386
2.89 2.72 90 225 433 657 1102 2324 5525 3854 9379
2.72 2.58 145 407 757 1092 1760 3451 6884 2466 9350
2.58 2.47 206 570 1072 1564 2537 4526 7718 1612 9330
2.47 2.38 307 819 1510 2188 3353 5611 8448 846 9294
2.38 2.29 420 1223 2182 3109 4491 6762 8920 366 9286
2.29 2.22 580 1614 2894 3990 5610 7871 9098 0 9098
2.22 2.16 739 2166 3632 4735 6159 7745 8543 48 8591
2.16 2.10 889 2482 3959 4954 6008 6940 7339 61 7400
2.10 2.05 787 2006 3139 3824 4495 4951 5055 0 5055
All hkl 4294 11771 20049 26803 36749 52926 77653 46870
***124523***
-------------------------------------------------------------------
MORE NUMBERS FROM MY FINAL *.PDB FILE !!!!!!!
REMARK theoretical total number of refl. in resol. range: 132446 (
100.0 % )
REMARK number of unobserved reflections (no entry or |F|=0): 12265 (
9.3 % )
REMARK number of reflections rejected: 0 (
0.0 % )
REMARK total number of reflections used:
***120181*** ( 90.7 % )
REMARK number of reflections in working set: 114131 (
86.2 % )
-------------------------------------------------------------------
Shell Summary of observation redundancies by shells:
Lower Upper No. of reflections with given No. of observations
limit limit 0 1 2 3 4 5-6 7-8 9-12 13-19
>19 total
100.00 4.94 23 24 88 138 609 1023 3321 4361 316
0 9880
4.94 3.92 0 8 34 106 215 846 3478 4654 217
0 9558
3.92 3.43 0 36 267 260 880 2608 3795 1618 4
0 9468
3.43 3.11 3 83 427 505 2640 4035 1627 131 0
0 9448
3.11 2.89 6 78 534 496 4432 3723 123 0 0
0 9386
2.89 2.72 19 91 546 515 5801 2419 7 0 0
0 9379
2.72 2.58 19 94 544 502 5854 2353 3 0 0
0 9350
2.58 2.47 31 77 552 483 5876 2340 2 0 0
0 9330
2.47 2.38 40 77 537 487 5868 2324 1 0 0
0 9294
2.38 2.29 54 158 778 1753 4741 1854 2 0 0
0 9286
2.29 2.22 256 416 1433 2478 3513 1258 0 0 0
0 9098
2.22 2.16 687 968 2078 2406 2373 765 1 0 0
0 8591
2.16 2.10 1904 1767 2266 1840 1215 312 0 0 0
0 7400
2.10 2.05 4284 1887 1612 1125 376 55 0 0 0
0 5055
All hkl 7326 5764 11696 13094 44393 25915 12360 10764 537
0 124523
IS THIS THE TABLE THAT ONE USES TO CALCULATE OVERALL REDUNDANCY OF THE
DATASET ?
DOES ANYONE KNOW IF SCALEPACK REPORTS IT IN A SIMPLIFIED MANNER
SOMEPLACE ??
---------------------------------------------------------------------------------
Thanks a ton for your help/comments/suggestions/criticisms!!
Raji