Dear all,
I am refining a perfectly twinned structure at 1.8 A using
Shelxl.Currently the Rfactors/Rfree are 20/28%.
I have a problem with the B-values that I get after refinement. Within the
same residue I may get very low numbers or very high numbers as I show
below:
ATOM 415 N ARG 1091 101.144 31.968 -4.016 1.00 14.74
N
ATOM 416 CA ARG 1091 101.658 32.276 -2.683 1.00 14.88
C
ATOM 417 CB ARG 1091 100.799 31.584 -1.644 1.00 3.05
C
ATOM 418 CG ARG 1091 101.034 31.917 -0.187 1.00 7.64
C
ATOM 419 CD ARG 1091 101.523 33.351 -0.044 1.00 18.07
C
ATOM 420 NE ARG 1091 101.764 33.779 1.335 1.00 20.18
N
ATOM 421 CZ ARG 1091 103.009 34.023 1.741 1.00 12.87
C
ATOM 422 NH1 ARG 1091 103.939 33.836 0.817 1.00 5.48
N
ATOM 423 NH2 ARG 1091 103.297 34.415 2.955 1.00 18.82
N
ATOM 424 C ARG 1091 103.126 31.903 -2.528 1.00 26.11
C
ATOM 425 O ARG 1091 103.894 32.580 -1.827 1.00 17.11
OR
ATOM 986 N MET 1162 123.943 36.751 -5.048 1.00 34.77
N
ATOM 987 CA MET 1162 124.217 35.582 -4.228 1.00 22.54
C
ATOM 988 CB MET 1162 122.924 34.775 -4.090 1.00 13.02
C
ATOM 989 CG MET 1162 122.563 34.285 -2.723 1.00 16.29
C
ATOM 990 SD MET 1162 122.884 35.396 -1.350 1.00157.91
S
ATOM 991 CE MET 1162 122.264 34.383 -0.003 1.00 29.22
C
ATOM 992 C MET 1162 125.297 34.673 -4.810 1.00 36.57
C
ATOM 993 O MET 1162 125.791 33.803 -4.091 1.00 25.97
O
My input file looks like this:
LATT -7
SYMM -X, -Y, 1/2+Z
SYMM -X, Y, 1/2-Z
SYMM X, -Y, -Z
SFAC C H N O S P
UNIT 37872 70560 9752 11176 192 64
DEFS 0.02 0.1 0.01 0.04
CGLS 30 -1
SHEL 30 0.1
FMAP 2
PLAN 200 2.3
LIST 6
WPDB 2
TWIN 0 1 0 1 0 0 0 0 -1
BASF 0.48366
STIR 2.2 0.05
DELU $C_* $N_* $O_* $S_* $P_*
SIMU 0.1 $C_* $N_* $O_* $S_* $P_*
REM ISOR and CONN 0 recommended on adding water
BUMP
SWAT
REM HOPE
REM Remove MERG 4 instruction if Friedel opposites should not be merged
MERG 4
Could you please tell me if I am missing some important key word in my
input file?
Also, once I add water molecules with Coot (for example), how do I tell
Shelxl to refine them? It seems that it refuses to do it!
ATOM 7500 W HOH 4401 101.180 33.600 9.444 1.000 50.00
Thank you!!!!
Eli :o)
--
Elisabetta Sabini, Ph.D.
University of Illinois at Chicago
Department of Biochemistry and Molecular Genetics
Molecular Biology Research Building, Rm. 1108
900 South Ashland Avenue
Chicago, IL 60607
U.S.A.
Tel: (312) 996-6299
Fax: (312) 355-4535
E-mail: [log in to unmask]
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