TITLE      autoBUSTER refinement
CELL       79.263 123.610 73.116 90.00 90.00 90.00
SYMMETRY   P21212
RADIATION  atomsf_xray
RADWAV     1.54180
RESOLUTION 24.85 2.62
SOLVENT    0.42   0.33  50.00   0.00   0.504   0.05
FILE       in.mtz HKLIN
LABIN      FP=FP SIGFP=SIGFP FreeR_flag=FreeR_flag
FILE       FRG.pdb FRG pdb
FILE       BABSLV.pdb BABSLV pdb
KEYWORD    FREFLG=0 USESIG BLKBLR=50 MXLCYC=100 MSKRAD=400
KEYWORD    FRGRAD=215  TNTWGH=1125 MSKBLR=50 MSKISL=0
KEYWORD    MXLREF MLNORM FOMTHR=10 BLKRAD=215 NOBREF NOMISS NOABCD
KEYWORD    NOBWIL MLSCAL GELLY=1 
ATOM
O  0.00   49.8137    4.98137
END
SHELL
24.850  2.620    24.850  3.275    24.850  2.620
0 1 0 1 1 0 0
SCALE K_OVER 16.84791347 REFINE
SCALE B_IMPF_FRAG 2.34985939 REFINE
SCALE K_MISS 1.00000000 NOREFINE
SCALE B_MISS 0.00000000 NOREFINE
SCALE K_IMPF_MISS 1.00000000 NOREFINE
SCALE B_IMPF_MISS 0.00000000 NOREFINE
SCALE K_SOLV 0.90560003 REFINE
SCALE B_SOLV 29.35491761 REFINE
SCALE K_IMPF_SOLV 1.00000000 NOREFINE
SCALE B_IMPF_SOLV 34.84687488 REFINE
SCALE B_OVER 0.00000000 NOREFINE
SCALE B_11 -17.78028795 REFINE
SCALE B_12 0.00000000 REFINE
SCALE B_22 4.90764495 REFINE
SCALE B_13 0.00000000 REFINE
SCALE B_23 0.00000000 REFINE
SCALE B_33 12.87264300 REFINE
END SHELL
END INPUT
