SHELXL: Difference between revisions

SHELXL (edit)

Revision as of 13:06, 2 June 2015

141 bytes removed , 2 June 2015

m

removed PDB file from output files as it is obsolete with Coot reading the .res-file. Furthermore, the PDB file is not written automatically, only if WPDB is present.

Grunet

25

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Revision as of 21:09, 1 July 2010 (edit) Kay (talk \| contribs) (→‎Installing of the multiprocessor version on a Mac: Xcode 3.2.2) ← Older edit		Revision as of 13:06, 2 June 2015 (edit) (undo) Grunet (talk \| contribs) m (removed PDB file from output files as it is obsolete with Coot reading the .res-file. Furthermore, the PDB file is not written automatically, only if WPDB is present.) Newer edit →
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	== SHELXL Output files ==		== SHELXL Output files ==

	SHELXL writes a updated parameter file with the extension .res in the same format as the input .ins file, ~~a .pdb file with the new atom coordinates (unfortunately one has to add the space group to the CRYST1 record before Coot can read this file)~~ and an output .fcf file containing phased reflection data in CIF format. This file can be used for depositing the reflection data with the PDB, and both the .res and the .fcf file can be read by Coot to enable the refined atoms and σ<sub>A</sub>-weighted maps to be displayed directly.<br>		SHELXL writes a updated parameter file with the extension .res in the same format as the input .ins file, and an output .fcf file containing phased reflection data in CIF format. This file can be used for depositing the reflection data with the PDB, and both the .res and the .fcf file can be read by Coot to enable the refined atoms and σ<sub>A</sub>-weighted maps to be displayed directly.<br>