[phenixbb] unit cell discrepancies

Nathaniel Echols nechols at lbl.gov
Wed Apr 20 15:40:36 PDT 2011


On Wed, Apr 20, 2011 at 3:36 PM, Michael Hothorn <michael at hothorn.de> wrote:
> 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?

What are the unit cell dimensions in the PDB file?  ("grep CRYST1
model.pdb" will pull this out.)

-Nat


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