[phenixbb] LABIN labels for Autosol/resolve NCS scores
Florian Schmitzberger
schmitzberger at crystal.harvard.edu
Thu Sep 16 07:23:44 PDT 2010
Dear All,
I would have a number of Phenix related questions:
Firstly, I used the anisotropy server ( to anisotropically truncate my
mtz file with anomalous signal (SAD data). My question is if the
labels (for F+/F- and SIGF+/SIGF- are correctly recognized by Phenix
(Autosol).
The columns labels are: F_ref for FP; QSIGF_ref for SIGFP; GF(+)pk
for F(+); LSIGF(+)pk for SIGF(+), GF(-)pk for F(-); LSIGF(-)pk for
SIGF(-).
It seems QSIGF and GF(+)pk/LSIGF(+)pk etc. are , but I am uncertain if
it recognizes F_ref, because for the LABIN INPUT LABELS it says "NONE"
for"F".
Phenix does not seem to detect the anistropy ("Not using aniso-
corrected data files as the range of aniso b is only 19.52 and
'correct_aniso' is not set); so I suppose I should use the
correct_aniso=True keyword.
Secondly, what are good values for the evaluation of the NCS mask and
NCS averaging Resolve is using in Phenix; NCS overlap values (e.g. in
my case 1.1) and NCS_CORR (in my case 0.52) in the "resolve.scores"
file. Does an NCS overlap value of greater than 1 make sense?
I am working with a (anisotropic) dataset with 4.1/4.5 A resolution,
78 % solvent content, 2-fold NCS; Perhaps a naive question: It is not
possible to use B-factor sharpened maps for autobuilding with Phenix
Autobuild is it?
Thank you for any comments!
Regards,
Florian
-----------------------------------------------------------
Florian Schmitzberger
Biological Chemistry and Molecular Pharmacology
Harvard Medical School
250 Longwood Avenue, SGM 130
Boston, MA 02115, US
Tel: 001 617 432 5602
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