Dear users,
Can the optimization of the X-ray weighing factor
and B-factor (overall wt) as mentioned in the paper
Acta Cryst. (2007). D63, 12741281 by Dr.Ian Tickel,
be used for the refinement of the data sets beyond
the resolution range mentioned in the paper: 1.33 -
2.55 Ang?
Also the structur
Hi Kavya
The resolutions of the structures mentioned in the paper were only
examples, the Rfree/-LLfree minimisation method (which are actually
due to Axel Brunger & Gerard Bricogne respectively) does not depend on
resolution.
If the structures are already solved & refined, you don't need to do
a
Respected Sir,
For one of the structures that I did optimisation
had values - (resolution of the data - 2.35Ang)
Before optimization- (Bfactor weight=1.0, X-ray Weight - auto)
R factor 0.2362
R free0.2924
-LLfree 7521.8
rmsBOND 0.0160
zBOND 0.660
After optimisation- (B-factor weight
Hi your X-ray weight of .08 seems very small, the optimal value is
normally in the range 1 to 4 (I usually set it initially at the
median, i.e. 2.5). But which weight keyword did you use "WEIGHT
MATRIX .08" or "WEIGHT AUTO .08" (the latter is I think undocumented,
so I'm guessing the first)? Anyw
