[ccp4bb] different Rfactors in different Refmac versions

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: NADP - ADP binding
From: "R {- dot -} M {- dot -} Garavito" garavito {- at -} MSU {- dot -} EDU
Date: 2009-10-20

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Subject: FW:postdoc position at MacCHESS
From: Natalie Zhao natalie {- dot -} zhao {- at -} STFC {- dot -} AC {- dot -} UK
Date: 2009-10-20

Subject: different Rfactors in different Refmac versions
From: Gesa Volkers gesa {- dot -} volkers {- at -} UNI-GREIFSWALD {- dot -} DE
Date: 2009-10-20

Dear Ccp4 Users,

I have refined a 2.3 A structure with Refmac in space group I4(1)22.
Lately I had to switch from refmac version 5.2.0019 running on a Linux
computer to refmac version 6.0.2 on a Windows Vista system. Refmac works
fine but I’m a little concerned about the fact that R/Rfree/FOM became
really worse from 19.5/25.7/80.0 (older version) to 21.5/27.3/77.1
(newer version) just by changing the refmac version. Also the
correlation coefficients became worse. The overall temperature factor
was significantly lower. I observed this also with another newer version
on a Linux system. I strictly used the same protocol with TLS &
restrained refinement using Babinet scaling without changing anything in
the structure.
Are there other restraints for bonds etc. in the different versions
leading to such differences? I would like to know what is going on.
I would appreciate your help or any hints!

Thank you in advance,

Gesa
--
Gesa Volkers

Institut für Biochemie, Molekulare Strukturbiologie

Felix-Hausdorff-Straße 4

17489 Greifswald

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: NADP - ADP binding
From: "R {- dot -} M {- dot -} Garavito" garavito {- at -} MSU {- dot -} EDU
Date: 2009-10-20

Next message:
Subject: FW:postdoc position at MacCHESS
From: Natalie Zhao natalie {- dot -} zhao {- at -} STFC {- dot -} AC {- dot -} UK
Date: 2009-10-20