[phenixbb] unit cell discrepancies

Pavel Afonine pafonine at lbl.gov
Wed Apr 20 20:36:02 PDT 2011


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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