With such good data you would expect lower R factors I agree.
I use all the COOT validation tools - Ramachandran, diff map peaks etc
to try to pinpoint errors.
Also anomalous difference maps hoping to verify S positions and check
the sequence fitting.
You could let Arp/Warp rebuild it from the existing model and check it
gives the same interpretation..
Can you get higher resolution data? It might be worth pushing the data
integration a bit further since I think Arp/Warp works better the higher
the resolution.
Eleanor
Juergen Bosch wrote:
How does the Molprobity report look like ?
How many Rama outlieres, bad Cbeta, rotamers ?
What's your percentile ?
Look at the multicriterion chart to fix your problems :-)
http://molprobity.biochem.duke.edu/
Juergen
Yongchao Li wrote:
Dear all,
Thanks for all replies.
After water addition, R work is 0.27 and R free 0.33.
TLS and NCS results no significant approve.
Space group seem right, other space group like P21212 is worse.
From truncate result, it is not twinning.
More detail is below:
space group P212121 a=150.099 b=148.581 c=153.429
resolution: 2.0 A
completeness: 92.3 % (58%), near complete to 2.15 A.(last shell 90.7%)
Rsym: 0.076 (34.0)
I/sigma = 20 (2.5)
*/Chavas Leo <[EMAIL PROTECTED]>/* wrote:
Dear Li,
I don't know how to reduce them.
I second Tim in the fact that you should give more details on what
you tried to do as well as your statistics (resolution, data
quality etc.). For instance, did you had water molecules? Did you
try TLS refinement? Do you have a wrong symmetry?
HTH.
Kind regards.
Leo
------------------------------------------------------------
Chavas Leonard, Ph.D.
Research Associate
------------------------------------------------------------
Faculty of Life Sciences
The University of Manchester
The Michael Smith Building
Oxford Road
Manchester Lancashire
M13 9PT
------------------------------------------------------------
Tel: +44(0)161-275-1586
e-mail: [EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>
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