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[ccp4bb]: Problems with SCALA
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Hi all,
I have recently collected data from crystals containing 90 Se-Met in ASU
from a protein forming an hexamer in Space Group P21. Data were collected
at ESRF with a CCD ADSC Q210 detector at 2.5A resolution.
Spots looked very good and a complete data set was collected at the SE-Peak
Wavelength.
I used MOSFLM for indexing and everything looked pretty good.
But when i started SCALA everyting went WRONG !
I don't understand....
Scaling failed and my I/SIGMA after SCALA (even if i don't scale) are very
low (about 4-5) in all of the resolution zones !!!!
In input, my MTZ file contains reflexions with I/SIGMA > 40, but after
SCALA the MTZ files does not contain any reflexion with I/SIGMA more than 8
!! Even if i don't reject anything !!!
Of course my Rsyms are very high !
Here is a part of my SCALA log :
N 1/d^2 Dmin(A) Rfac Rfull Rcum Ranom Nanom Av_I SIGMA
I/sigma sd Mn(I)/sd Nmeas Nref Ncent FRCBIAS Nbias
1 0.0160 7.91
0.130 0.104 0.130 0.111 2365 1357. 305.5 4.4 120.
24.4 15493 2539 178 -0.005 5848
2 0.0320 5.59
0.128 0.115 0.129 0.113 4565 865. 184.5 4.7 90.
20.7 31356 4778 211 -0.009 12360
3 0.0480 4.56
0.119 0.109 0.123 0.085 5949 1774. 384.3 4.6 163.
24.0 40331 6154 205 0.011 15656
4 0.0640 3.95
0.121 0.112 0.122 0.081 7056 1863. 389.8 4.8 176.
23.6 48489 7265 207 0.010 19107
5 0.0800 3.54
0.128 0.111 0.124 0.083 8008 1342. 277.6 4.8 153.
20.1 55806 8213 207 -0.002 22647
6 0.0960 3.23
0.134 0.119 0.126 0.087 8889 1041. 221.1 4.7 148.
17.0 62204 9099 210 0.004 25574
7 0.1120 2.99
0.151 0.128 0.128 0.101 9650 644. 149.6 4.3 133.
12.9 67699 9853 204 0.001 28037
8 0.1280 2.80
0.178 0.148 0.132 0.112 10405 424. 115.5 3.7 129. 9.7
72920 10617 213 0.002 30262
9 0.1440 2.64
0.215 0.179 0.136 0.127 11101 304. 101.6 3.0 133. 7.5
77706 11309 210 -0.010 32402
10 0.1600 2.50
0.258 0.218 0.141 0.148 11522 241. 99.9 2.4 140. 5.6
70613 11580 199 -0.019 26198
Overall: 0.141 0.125 0.141 0.095 79510 857. 223.8 3.8
140. 14.5 542617 81407 2044 0.002 218091
Rfac Rfull Rcum Ranom Nanom Av_I SIGMA
I/sigma sd Mn(I)/sd Nmeas Nref Ncent FRCBIAS Nbias
N 1/resol^2 Dmin Nmeas Nref Ncent %poss Cm%poss Mlplcty AnomCmpl
AnomFrc Rmeas Rmeas0 (Rsym) PCV PCV0 $$
$$
1 0.016 7.91 15722 2605 193 97.9 97.9 6.0
96.2 96.9 0.158 0.184 0.130 0.182 0.224
2 0.032 5.59 31487 4787 213 100.0 99.3 6.6
99.8 99.8 0.153 0.183 0.128 0.175 0.222
3 0.048 4.56 40547 6172 211 100.0 99.6 6.6
99.8 99.8 0.143 0.157 0.119 0.165 0.192
4 0.064 3.95 48676 7277 210 100.0 99.7 6.7
99.8 99.8 0.145 0.156 0.121 0.167 0.192
5 0.080 3.54 55929 8219 209 100.0 99.8 6.8
100.0 100.0 0.152 0.163 0.128 0.176 0.199
6 0.096 3.23 62312 9104 211 100.0 99.9 6.8
100.0 100.0 0.159 0.171 0.134 0.185 0.210
7 0.112 2.99 67806 9859 207 100.0 99.9 6.9
100.0 100.0 0.179 0.194 0.151 0.212 0.242
8 0.128 2.80 73020 10623 216 100.0 99.9 6.9
100.0 100.0 0.211 0.227 0.178 0.254 0.286
9 0.144 2.64 77819 11314 211 100.0 99.9 6.9
100.0 100.0 0.255 0.272 0.215 0.314 0.351
10 0.160 2.50 71464 11823 205 99.1 99.8 6.0
98.3 99.2 0.314 0.328 0.258 0.395 0.436
Overall 544782 81783 2086 99.8 99.8 6.7
99.6 99.7 0.168 0.183 0.141 0.198 0.227
Nmeas Nref Ncent %poss Cm%poss Mlplcty
AnomCmpl AnomFrc Rmeas Rmeas0 (Rsym) PCV PCV0
Were does it come from ? Could the very high anomalous signal be a problem ?
Thanx to help me.
Thomas BERTRAND
Laboratoire d'Enzymologie et Biochimie Structurales
L.E.B.S CNRS
Gif-sur-Yvette FRANCE.
bertrand@lebs.cnrs-gif.fr