Hi Michael, phenix.refine should take crystal symmetry from data file if there is a choice between PDB file and data file. Did you mean phenix.mtz.dump? Can you send the output of phenix.mtz.dump data.mtz command, and CRYST1 record from PDB file as Nat asked? Pavel. On 4/20/11 3:36 PM, Michael Hothorn wrote:
Dear all,
I am sure there is a simple explanation for this, but I cannot find a solution. I am reading in an .mtz file in phenix.refine. mtzdump reports the following unit cell constants on the file test.mtz itself:
175.0930 67.2510 119.0500 90.0000 121.5500 90.0000
The refined .pdb file and .maps report however a slightly different unit cell, as does the logfile
snip Miller array info: test.mtz:FP,SIGFP Observation type: xray.amplitude Type of data: double, size=39702 Type of sigmas: double, size=39702 Number of Miller indices: 39702 Anomalous flag: False Unit cell: (175.17, 67.236, 119.246, 90, 121.416, 90)
What am I missing?
Thanks! Michael
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