26 and 33 tells me you are over fitting your structure
the spread is more than 5%
If there is a ligand added and it really doesn't look like a good fit i
would try work on it
(remove it and look at alternatives)
When you refine you may use NCS if you have (NCS in your structure)
If there is a bett
CMAIL.AC.UK
Subject: Re: [ccp4bb] R/Rfree values
es - look carefully at your data quality indicators - batch scales,
Wilson plot - moments etc.. tHese can show up if there is a problem with
ice rings or crystal decay or whatever.
Then I always look at the REFMAC plot of v
y the first time).
>>> However, once begun, it is often less painful than expected. SA/composite
>>> omit maps can help.
>>> --
>>> *From:* CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of
>>> Eleanor Dodson [eleanor.dod...@y
use they are
>> difficult (if they weren't we would have built correctly the first time).
>> However, once begun, it is often less painful than expected. SA/composite
>> omit maps can help.
>> --
>> *From:* CCP4 bulletin board [CCP4BB@J
---
> *From:* CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Eleanor
> Dodson [eleanor.dod...@york.ac.uk]
> *Sent:* Wednesday, December 14, 2016 9:49 AM
> *To:* CCP4BB@JISCMAIL.AC.UK
> *Subject:* Re: [ccp4bb] R/Rfree values
>
> es - look carefully at your
t: Re: [ccp4bb] R/Rfree values
es - look carefully at your data quality indicators - batch scales, Wilson plot
- moments etc.. tHese can show up if there is a problem with ice rings or
crystal decay or whatever.
Then I always look at the REFMAC plot of v
If they overlap well - good - but problems
es - look carefully at your data quality indicators - batch scales, Wilson
plot - moments etc.. tHese can show up if there is a problem with ice rings
or crystal decay or whatever.
Then I always look at the REFMAC plot of v
If they overlap well - good - but problems with scaling will show up ther
Dear Rohit,
I wouldn’t judge a structure just by the Rwork and Rfree values, but also by
the validation and other statistics (bond lengths, angles, Ramachandran plot,
map quality, fit to map, average B values). If these are all ok, you should be
able to “get away with” an Rfree of 33%.
In your
Dear Rohit,
Try to run sfcheck or XTRIAGE and check, if your data is fine. Check for
twinning or pseudo-translation. You can send your processed mtz to me and I
would be more than happy to help you.
You can look into cumulative intensity distribution (if you processed with
XDS, it will be in CORR
Dear All,
I am solving a data of 2.5 A (C121 space group). Right now the R/Rfree
values are 26/33, after many cycles of refinements (With or With out water)
the R/Rfree values still same. Zanuda suggests that the space group seems
to be correct and the model is looking fine in coot.
Some one sugge
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