[phenixbb] model vs Wilson b-factor
Gino Cingolani
Gino.Cingolani at jefferson.edu
Wed Apr 21 10:42:39 PDT 2010
Hi all,
we've solved a large structure (~20,000 residues/asymm unit), with 4-fold ncs and diffraction data to 3.3A.
The Rfree/Rfac is ~28%-24% with OK geometry with no major outliers in the Ramachandran plot.
I would think I'm done (.. after 6 years!).
However, my refined model b-factor (~130A2) is >> Wilson b-factor (~80A2). Obviously I'm not too happy with it.
Here is what I tried to resolve this discrepancy:
--> play with wxu_scale
--> play with B-factor weight in ncs restraint (4-fold ncs)
--> play with number of macrocycles
--> Redefine tls groups
So far nothing really works, except switching from
individual_adp to group_adp. However, this increases
my Rfree by almost 3%.
Any ideas?
Thanks in advance,
Gino
******************************************************************************
Gino Cingolani, Ph.D.
Associate Professor
Thomas Jefferson University
Dept. of Biochemistry & Molecular Biology
233 South 10th Street - Room 826
Philadelphia PA 19107
Office (215) 503 4573
Lab (215) 503 4595
Fax (215) 923 2117
E-mail: gino.cingolani at jefferson.edu
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"Nati non foste per viver come bruti, ma per seguir virtute e canoscenza"
("You were not born to live like brutes, but to follow virtue and knowledge")
Dante, The Divine Comedy (Inferno, XXVI, vv. 119-120)
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