[phenixbb] Ligandfit_SigmaF_obs

Terwilliger, Thomas C terwilliger at lanl.gov
Thu Nov 1 07:23:10 PDT 2012

Hi Huaidong,

The resolve.mtz from ligandfit is just a map file, so you won't want to use it for anything other than looking at a map.   The sigma values are not useful, and are just set to 1.0 in that file.

For running phenix.refine you would want to use an original data file with original freeR flags.  If you have not previously refined this model but got the model from another crystal with the same space group and cell parameters, you can use the reflection editor in the GUI to transfer the test set from the previous datafile to this one.

I hope that helps!
All the best,
Tom T

From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] on behalf of 张怀东 [zhanghuaidong at hust.edu.cn]
Sent: Thursday, November 01, 2012 12:36 AM
To: phenixbb at phenix-online.org
Subject: [phenixbb] Ligandfit_SigmaF_obs


    I am a newcomer. I need help.

    I have done phenix.ligandfit, and the result contained a mtz file named resolve.mtz. While sigma_F_obs in the file are all 1.0. Is there something wrong with the file? Is this a bug? Could I do phenix.refine with the resolve.mtz added R_flag, next?


                                                                                                                             Huaidong Zhang
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