Dear CCP4bb users and Refinement experts,
As input for (n+1)st run of refmac, should I use as input reflection file
the output produced by refmac in the nth run? Currently I have been giving
the master mtz file as input for all runs.
I would appreciate the clarification from the community.
-646-1710
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Dilip Badjugar [dilip@gmail.com]
Sent: Tuesday, July 01, 2014 3:35 PM
To:
CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Input reflection file for refmac runs
Dear CCP4bb users and Refinement experts,
As input
Using the master mtz file (as you call it) is the safe thing to do.
If you use the previous refmac output file, you have to careful the right
structure factor columns are selected. They should be non-modified by the
previous refmac run, otherwise you are refining both the data and the model.
Keep on using the master file.
Refmac corrects the observations in a few ways
The overall anisotropic B correction is always applied
In the worst case scenario where you are refining considering twinning the
2FP2 output is no longer the observed FP but one after a detwinning
correction..
So
