The commonest error with averaging is getting the mask wrong.
Check that the CCs after application of the averaging start at a
reasonable value - 0.3 at least and increase with each cycle ( by the
way why do ncycle 1?)
But in the end the density will not be identical, the Fobs are not
perfectly symmetric so there will be differences. The best idea is to
average (with correct matrices - I always find that takes several pases
before I get them all right - then build molecule A and refit it over
the others before starting refinement.
EleanorHailiang Zhang wrote:
Hi,
I am using the following DM script to perform a NCS averaging. I have a
fundemental question: after NCS averaging, are the density distrubitions
of different NCS unit being averaged supposed to be the same? I found they
are different by checking FCDM/PHICDM, and maybe I am wrong somewhere...
dm NCSIN ${PDB}.msk HKLIN ${PDBALL}.mtz HKLOUT ${PDBALL}-dm.mtz \
<<dmtest
mode AVER
ncycle 1
combine PERT
scheme ALL
solc 0.6213
#Identical
AVER REFI
NCSMASK NMER 1
ROTA MATRIX 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
TRAN 0.0 0.0 0.0
#A>C
AVER REFI
NCSMASK NMER 1
ROTA MATRIX -0.22748 0.97259 0.04813 -0.97372 -0.22662 -0.02273
-0.01120 -0.05203 0.99858
TRAN 101.46837 81.74413 2.89341
#A>D
AVER REFI
NCSMASK NMER 1
ROTA MATRIX -0.90337 0.42792 0.02831 -0.42883 -0.90066 -0.07011
-0.00451 -0.07547 0.99714
TRAN 158.03317 36.91842 3.25853
#A>F
AVER REFI
NCSMASK NMER 1
ROTA MATRIX -0.21272 -0.97702 0.01352 0.97675 -0.21300 -0.02424 0.02657
0.00805 0.99961
TRAN 100.69797 -81.01860 -1.71365
#A>G
AVER REFI
NCSMASK NMER 1
ROTA MATRIX 0.61704 -0.78687 -0.01005 0.78590 0.61553 0.05899 -0.04023
-0.04429 0.99821
TRAN 32.50667 -65.76570 7.05504
#A>H
AVER REFI
NCSMASK NMER 1
ROTA MATRIX -0.85814 -0.51116 -0.04813 -0.51290 0.85771 0.03558
0.02310 0.05522 -0.99821
TRAN 156.14981 42.23873 48.93406
#A>I
AVER REFI
NCSMASK NMER 1
ROTA MATRIX -0.13703 -0.98975 -0.04032 -0.99048 0.13635 0.01902
-0.01332 0.04254 -0.99901
TRAN 95.97630 82.30948 52.82510
#A>J
AVER REFI
NCSMASK NMER 1
ROTA MATRIX 0.69662 -0.71695 -0.02645 -0.71716 -0.69691 0.00230
-0.02008 0.01737 -0.99965
TRAN 25.84588 59.76286 53.68224
#A>K
AVER REFI
NCSMASK NMER 1
ROTA MATRIX 0.99467 0.10258 -0.01072 0.10259 -0.99472 0.00088 -0.01057
-0.00197 -0.99994
TRAN 0.47215 -8.86082 52.78315
#A>L
AVER REFI
NCSMASK NMER 1
ROTA MATRIX 0.55782 0.82946 0.02875 0.82987 -0.55793 -0.00466 0.01218
0.02646 -0.99958
TRAN 36.68436 -68.63833 49.21587
#A>M
AVER REFI
NCSMASK NMER 1
ROTA MATRIX -0.30892 0.95102 -0.01113 0.95109 0.30890 -0.00370
-0.00008 -0.01173 -0.99993
TRAN 109.48987 -79.05550 52.39334
#A>N
AVER REFI
NCSMASK NMER 1
ROTA MATRIX -0.93676 0.34855 -0.03147 0.34600 0.93589 0.06627 0.05255
0.05119 -0.99731
TRAN 162.32979 -29.26800 45.41564
LABIN FP = FWT PHIO = PHIC FOMO = WCMB
LABOUT FDM=FDM PHIDM=PHIDM FOMDM=FOMDM FCDM=FCDM PHICDM=PHICDM
END
dmtest
