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: [EMAIL PROTECTED]
