[phenixbb] unit cell discrepancies

[Michael Hothorn]

Dear Pavel,

find attached the requested output.

CRYST card from refined pdb file
CRYST1  175.170   67.236  119.246  90.00 121.42  90.00 C 1 2 1


phenix.mtz.maps test.map >

Title: None
Space group symbol from file: C2
Space group number from file: 5
Space group from matrices: C 1 2 1 (No. 5)
Point group symbol from file: 2
Number of crystals: 2
Number of Miller indices: 40081
Resolution range: 101.452 2.52205
History:
Crystal 1:
   Name: HKL_base
   Project: HKL_base
   Id: 0
   Unit cell: (175.093, 67.251, 119.05, 90, 121.55, 90)
   Number of datasets: 1
   Dataset 1:
     Name: HKL_base
     Id: 0
     Wavelength: 0
     Number of columns: 0
Crystal 2:
   Name: crystal
   Project: project
   Id: 2
   Unit cell: (175.093, 67.251, 119.05, 90, 121.55, 90)
   Number of datasets: 1
   Dataset 1:
     Name: dataset
     Id: 1
     Wavelength: 1
     Number of columns: 13

I made sure that this file is indeed the one being read by the .def file.

best wishes
Michael


On 04/20/2011 08:36 PM, Pavel Afonine wrote:
> 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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>
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