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[ccp4bb] R factors on Procheck and Refmac outputs
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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
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Subject: Re: Crystallographic computing platform recommendations?
From: Francis E Reyes Francis {- dot -} Reyes {- at -} COLORADO {- dot -} EDU
Date: 2008-11-18		Next message:
Subject: Re: R factors on Procheck and Refmac outputs
From: Chavas Leo ccp4hnaalas {- at -} GMAIL {- dot -} COM
Date: 2008-11-18


Subject: R factors on Procheck and Refmac outputs
From: Rafael Counago ralemico {- at -} GMAIL {- dot -} COM
Date: 2008-11-18

Hi,

I ran Sfcheck(ccp4) 7.2.02 version 6.0 and noticed a discrepancy between
the R factors from Sfcheck and Refmac (the refinement program).

Refmac reports:
Program : REFMAC 5.2.0019
Resolution: 70.71 - 1.95
Reported R-factor : 0.171
Rfree : 0.203

and Sfcheck reports:

--- Model and Structure factors---

R-factor : 0.2575
Correlation factor : 0.9187
R-factor(for s/F >= 2.0 and resol. 70.7 - 1.95 A)= 0.2603
N_refls : 53289
Rfree,Rrest : 0.284 0.260
Nfree,Nrest : 1625 51664
Corr-factor(for s/F >= 2.0 and resol. 70.7 - 1.95 A)= 0.9143
/error in coords by Luzzati plot/ : 0.3021
Scaling /by Patterson/ Scale,Btemp,Boff : 0.915 -5.30 256.00
Anisothermal scaling:
Beta: 2.00740 0.17694 0.09707 0.00000 1.04784 0.00000
Solvent correction: Ks,Bs: 0.778 250.013
Maximal estimated error : 0.1067
DPI : 0.1415

Any ideas on why there is a difference between the Rfactors from Refmac and
Sfcheck?

Cheers,

Rafael.
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