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 
?
[cid:481e3625$5$183d07af23b$Coremail$fuxingke0601$163.com]

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