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SHELXL: Difference between revisions
→SHELXL Output files
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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. | 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. | ||
== Constraints and restraints == | == Constraints and restraints == | ||