[phenixbb] XDS data

Ryan rspencer at uci.edu
Tue Jan 14 09:09:13 PST 2014


Hi Tim,

Have you tried using XDSCONV, it will convert the HKL file to an MTZ without
much trouble. Is there are reason you want the unmerged HKL file rather than
using XSCALE for scaling and merging? You can choose to leave the data
unmerged in XSCALE but converting it to an MTZ file will automatically merge
the data. This is the typical procedure I used for XDS:

Runs XDS ---> Run XSCALE (makes an .ahkl file) --> Run XDSCONV (makes the
.mtz file)

This is the simple script I used for XDSCONV.INP

OUTPUT_FILE=RKS-II-152_test.hkl  CCP4_I
INPUT_FILE=RKS-II-152_unmerged.ahkl      !format is XDS_ASCII by default
FRIEDEL'S_LAW=FALSE !TRUE by default
GENERATE_FRACTION_OF_TEST_REFLECTIONS=0.05
!MERGE=FALSE 

Just follow the onscreen instructions after you start XDSCONV. 

Ryan

-----Original Message-----
From: phenixbb-bounces at phenix-online.org
[mailto:phenixbb-bounces at phenix-online.org] On Behalf Of Tim Gruene
Sent: Tuesday, January 14, 2014 4:43 AM
To: phenixbb at phenix-online.org
Subject: [phenixbb] XDS data

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Dear all,

I would like to run Phaser-EP through the phenix GUI. When I first uploaded
the XDS_ASCII.HKL file, there was an error message about "No valid observed
reflections found in this file". Subsequently I uploaded an unmerged hklf4
file. The GUI tells me I need to let phenix know about it being hklf4 by
appending '=hklf4'. However, when I do so, there is an error message the
file did not exist and the Data file line goes red. Where should I correctly
append '=hklf4'?

At the bottom, the message states it would be best to recover the original
reflection data such as [...] XDS [...].

This suggests that the original XDS_ASCII.HKL could be used. Is this correct
in if so, how do I put it into phenix?

Best,
Tim
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

GPG Key ID = A46BEE1A

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