[buster-discuss] unexpectedly high values of B_SOLV and B_IMPF_SOLV
Francis Reyes
Francis.Reyes at Colorado.EDU
Wed Sep 10 13:57:16 CEST 2014
Hi Buster dev's,
I've got a structure from electron diffraction with amplitudes up to 1.6A resolution and seeing how it behaves with BUSTER. The atomic model is fairly complete, but I'm finding some unexpectedly large values for BSOLV and B_IMPF_SOLV.
From
SCALE K_OVER 0.24775029 REFINE
SCALE B_IMPF_FRAG 2.56805989 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 1.07712086 REFINE
SCALE B_SOLV 147.12358850 REFINE
SCALE K_IMPF_SOLV 1.00000000 NOREFINE
SCALE B_IMPF_SOLV 194.14104482 REFINE
SCALE B_OVER 0.00000000 NOREFINE
SCALE B_11 -0.69606012 REFINE
SCALE B_12 0.00000000 NOREFINE
SCALE B_22 -1.57371147 REFINE
SCALE B_13 -0.66614360 REFINE
SCALE B_23 0.00000000 NOREFINE
SCALE B_33 2.26977159 REFINE
As the abnormalities apply to the solvent modeling, I immediately suspected the large amount of (inelastic) present in the diffraction patterns, primarily affecting the low resolution amplitudes, and wondered if this could be causing the inflation of these parameters.
Any insights appreciated,
F
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