[ccp4bb]: Refmac problems

[Konstantinos Beis <kb11@st-andrews.ac.uk>]

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Dear All,
I am using Refmac5 to refine my structure but today I came across to some 
problems. Until this morning my structure was refining to 17% for a 1.5A 
data and I was using different libraries for my cofactor (restrained and 
unrestrained). Later I re-run the job using the same libraries but a 
different weighting for my matrix and the R-factor jumped to 55%! I was 
also getting the following messages in my log files:

Problem with atom in ELDEN 9205    3
   0.9592193      7.5151816E-02  0.7284096      4.6131626E-02 -0.4094927
  -0.3825638


And later on:

Problem with atom in GRAD 10440    3


I am getting several of this errors. I also tried to put the weighting to 
its original value (R-factor of 18%) but this did not solve my problem; 
R-factor of around 55% and the same error messages as above!


If anybody has any suggestions on why I encounter this problem, it will be 
of great help. I have run the same job in both of our servers.



Thanks,
Kostas


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Konstantinos Beis
Centre for Biomolecular Sciences
University of St Andrews
North Haugh
St Andrews
FIFE KY16 9ST


tel: +44 1334 427265
email: kb11@st-andrews.ac.uk

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