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[ccp4bb]: DM - NCS averaging
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Dear all,
I am using DM for NCS averaging.
Logfile contains information about domain correlations, e.g.,
<h4>NCS AVERAGING CORRELATIONS BETWEEN REGIONS IN DOMAIN 1</h4>
0.998 0.425
0.439 0.998
I've found that when I use MODE HIST MULT AVER, correlations assume
oscillating and negative values.
For exactly the same script but changing the mode to MODE HIST MULT AVER
SOLV, everything is OK.
The table bellow shows the correlation values against number of cycles
in both cases.
I have some questions and your help is very welcomed:
1) what could be the cause of this problem (oscillating and negative
corr values when not using SOLV)
2) It seems to be wise to take advantage of NCS BEFORE doing solvent
flattening, in other words, to make dozens of AVER cycles before use of
solvent flattening option. Is this correct?
Thank you in advance,
Ricardo Aparicio
PhD student
USP-Sao Carlos/SP
Brazil
PS: NMER = 2 and I do not have reasons to believe NCS op. is wrong.
<h4>NCS AVERAGING CORRELATIONS BETWEEN REGIONS IN DOMAIN 1</h4>
(diagonal elements 11~22~0.998 all the time, off-diagonal 12~21 and only
element 12 is shown bellow)
Only NCS averaging NCS averaging + Solvent Flattening
0.425 0.425
0.637 0.629
0.628 0.621
0.776 0.749
0.767 0.741
0.863 0.808
0.858 0.804
0.890 0.830
0.886 0.827
0.889 0.846
0.886 0.845
0.857 0.855
0.851 0.852
0.608 0.715
0.606 0.713
0.538 0.859
0.536 0.856
0.124 0.855
0.123 0.851
-0.099 0.872
-0.097 0.869
-0.341 0.875
-0.341 0.870
-0.390 0.881
-0.387 0.879
-0.491 0.884
-0.489 0.880
0.380 0.852
0.374 0.850
0.772 0.881
0.763 0.878
0.553 0.882
0.547 0.879
0.475 0.886
0.471 0.881
0.113 0.887
0.113 0.883
-0.106 0.889
-0.103 0.885
-0.305 0.890
-0.304 0.886
0.496 0.873
0.491 0.869