Dear ...,
Each program has its own choice of the assymetric unit for unique reflections.
So in CCP4 it is different from SHELX. In P6122 reflections (-1 3 1) and (2 1
1) are equivalent, so the conversion is correct.
Best whishes,
Loes
___________________________________________________________
Dr. Loes Kroon-Batenburg
Structural Biochemistry
Bijvoet Centre for Biomolecular Research
Utrecht University
Universiteitsweg 99, 3584 CG Utrecht
The Netherlands
E-mail : l.m.j.kroon-batenb...@uu.nl
phone : +31-30-2532865
________________________________
Van: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> namens fuxingke
<fuxingke0...@163.com>
Verzonden: donderdag 13 oktober 2022 10:39
Aan: CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK>
Onderwerp: [ccp4bb] image
Dear Colleagues,
Recently, I meet two problems during using CCP4:
Fist, I used SHELX C to calculate 'Fa HKL' file. I find 'H' , 'K' or
'L' sometimes are negative in 'Fa HKL' file for different spacegroup, But the
'H' , 'K' and 'L' are positive in 'inputing MTZ' file. Why do 'H' , 'K' or 'L'
become negative in 'Fa HKL' file sometimes? My test case is
“20110112RH2-2long-ano-scale.mtz” file, the spacegroup of which is P6122.
second, I want to covert 'Fa hkl' file to 'mtz file' using 'convert
to/modify/extend MTZ' in 'Reflection Data Utilities' in CCP4. But I find the
reflections 'H K L' the resulting 'MTZ file' are not equivalent to these in
inputing 'hkl file' when 'H' , 'K' or 'L' are negative in inputing 'hkl file'.
My test case is '20110112RH2-2long-ano-scale_shelx_fa5.hkl', and the
spcacegroup is P6122. For example, for first reflection (-1, 3 ,1), I get (2,
1, 1) in resulting MTZ. But reflection (-1, 3, 1) is not equivalent to
reflection (2, 1, 1) for spacegroup P6122. I don't know why and how to solve it
?
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