Hello all,
I'm forwarding a question from my labmate Hailiang Zhang regarding
OVERLAPMAP and real-space R factors.
Thanks in advance for your suggestions.
Nasos Dousis
Rice University
P.S. Can someone please add haili...@bcm.tmc.edu to the CCP4BB listserv?
-------- Original Message --------
Subject: calculate the real space R factor using OVERLAPMAP
Date: Fri, 21 May 2010 17:48:47 -0500
From: Zhang, Hailiang <haili...@bcm.tmc.edu>
To: ndou...@rice.edu <ndou...@rice.edu>
Hi,
I wanted to calculate the real space R factor using OVERLAPMAP. According to
the general definition of real space R value
(http://reference.iucr.org/dictionary/Real-space_residual), everything should
be absolute value in the formula. However, the results by OVERLAPMAP were
giving massive negative values. I also checked OVERLAPMAP documentation and
found that the absolute sign seems absent in the R factor formula
)http://smb.slac.stanford.edu/facilities/software/ccp4/html/overlapmap.html). I
was just wondering whether there is some other tools in eg CCP4, Phenix or CNS
to calculate real-space R in the general way in absolute values.
Thanks!
