[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.  

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,


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