Hi, my refinement (Refmac_5.2.0019) in sp. grp. C2 with 2 TLS groups, bulk solvent, and overall anisotropic scaling gives the following output:
------------------------------------------------------------------------ ----- Overall : scale = 1.143, B = 0.148 Babinet"s bulk solvent: scale = 0.000, B = 144.972 Partial structure 1: scale = 0.292, B = 32.999 Overall anisotropic scale factors B11 = 5.13 B22 = -4.26 B33 = -0.52 B12 = 0.00 B13 = 0.64 B23 = 0.00 ------------------------------------------------------------------------ ----- Rfree is currently 28% at 20-2.4 A resolution. (TLS parameters shown below if you're interested) Two points of mild confusion: 1. Most other refinements I've done have a non-zero scale for the bulk solvent. What causes the zero scale, and is it something to worry about? 2. If the individual atomic B-factors are approximately correct, shouldn't the partial structure 1 B-factor be closer to zero, instead of 32.999? Or is its non-zero-ness a consequence of the TLS (and if I merged the TLS into the Bs, using TLSANAL, then the partial structure B would indeed be near zero)? Thanks! Dave David Borhani, Ph.D. D. E. Shaw Research, LLC 120 West Forty-Fifth Street, 39th Floor New York, NY 10036 [EMAIL PROTECTED] 212-478-0698 http://www.deshawresearch.com REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 2 REMARK 3 ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 3 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 32 A 341 REMARK 3 RESIDUE RANGE : A 401 A 401 REMARK 3 RESIDUE RANGE : S 1 S 2 REMARK 3 ORIGIN FOR THE GROUP (A): -32.4343 22.5714 7.0463 REMARK 3 T TENSOR REMARK 3 T11: -0.5700 T22: -0.5229 REMARK 3 T33: -0.5351 T12: -0.0126 REMARK 3 T13: -0.0556 T23: -0.0074 REMARK 3 L TENSOR REMARK 3 L11: 2.4138 L22: 5.2360 REMARK 3 L33: 1.4696 L12: 1.7421 REMARK 3 L13: 0.6968 L23: 0.2662 REMARK 3 S TENSOR REMARK 3 S11: -0.0621 S12: 0.0364 S13: -0.1010 REMARK 3 S21: -0.4655 S22: 0.1014 S23: 0.2989 REMARK 3 S31: 0.2044 S32: 0.0265 S33: -0.0393 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : B 2 B 161 REMARK 3 RESIDUE RANGE : S 3 S 6 REMARK 3 ORIGIN FOR THE GROUP (A): -27.0203 61.6964 24.9773 REMARK 3 T TENSOR REMARK 3 T11: -0.7162 T22: -0.4572 REMARK 3 T33: -0.7055 T12: 0.0704 REMARK 3 T13: 0.0110 T23: -0.0653 REMARK 3 L TENSOR REMARK 3 L11: 2.5808 L22: 2.4723 REMARK 3 L33: 5.5878 L12: -0.1780 REMARK 3 L13: 1.4392 L23: -0.9551 REMARK 3 S TENSOR REMARK 3 S11: -0.1936 S12: -0.1926 S13: 0.4036 REMARK 3 S21: -0.0774 S22: -0.0593 S23: 0.1368 REMARK 3 S31: -0.4974 S32: -0.4284 S33: 0.2529
