Re: [ccp4bb] how to run shelx C/D/E using CCP4 GUI on windows

[George Sheldrick]

Just to confirm what Eleanor said: all SHELX programs prefer to be given 
intensities but can accept F if the intensities have been lost. 
Converting intensities to F (e.g. with ctruncate) and back again 
degrades the statistics for the weak reflections and is discouraged. The 
same applies to PHASER and other modern programs.


George


On 05/08/2017 01:19 PM, Eleanor Dodson wrote:
I cant say anything about Windowssystems - jobs are MEANT to run on 
either.


But re Intensities - you will have intensities in an mtz file 
somewhere - all data processing outputs both amplitudes and intensities..


As a rule the conversion for I to F and back does not change the 
stronger intensities much and again as a rule, the SHELX chain will 
work. However the intermediate conversions are best avoided if you 
still have intensities available

Eleanor

On 8 May 2017 at 10:57, chen c > wrote:


Hi everyone,

Can anybody tell how to run shelx C/D/E within CCP4 GUI on windows
system? Moreover, since shelx C/D/E within CCP4 using mtz file
(structure factor) instead of sca file (intensity), would this
matters in tough conditions?

Thank you!

Best regards
Chen




-- 
Cheng Chen, Ph.D. Candidate

Laboratory of Structural Biology
Life Science Building,Tsinghua University
Beijing 100084
China
Tel:+86-10-62772291 
Fax:+86-10-62773145 
E-mail:che...@xtal.tsinghua.edu.cn


北京市海淀区清华大学生命科学馆201-212室
邮编：100084





--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582

Re: [ccp4bb] how to run shelx C/D/E using CCP4 GUI on windows

[Eleanor Dodson]

I cant say anything about Windowssystems - jobs are MEANT to run on either.

But re Intensities - you will have intensities in an mtz file somewhere -
all data processing outputs both amplitudes and intensities..

As a rule the conversion for I to F and back does not change the stronger
intensities much and again as a rule, the SHELX chain will work. However
the intermediate conversions are best avoided if you still have intensities
available
Eleanor

On 8 May 2017 at 10:57, chen c  wrote:

> Hi everyone,
>
> Can anybody tell how to run shelx C/D/E within CCP4 GUI on windows system?
> Moreover, since shelx C/D/E within CCP4 using mtz file (structure factor)
> instead of sca file (intensity), would this matters in tough conditions?
>
> Thank you!
>
> Best regards
> Chen
>
>
>
>
> --
> Cheng Chen, Ph.D. Candidate
> Laboratory of Structural Biology
> Life Science Building,Tsinghua University
> Beijing 100084
> China
> Tel:+86-10-62772291 <+86%2010%206277%202291>
> Fax:+86-10-62773145 <+86%2010%206277%203145>
> E-mail:che...@xtal.tsinghua.edu.cn
>
> 北京市海淀区清华大学生命科学馆201-212室
> 邮编：100084
>

[ccp4bb] how to run shelx C/D/E using CCP4 GUI on windows

[chen c]

Hi everyone,

Can anybody tell how to run shelx C/D/E within CCP4 GUI on windows system?
Moreover, since shelx C/D/E within CCP4 using mtz file (structure factor)
instead of sca file (intensity), would this matters in tough conditions?

Thank you!

Best regards
Chen




-- 
Cheng Chen, Ph.D. Candidate
Laboratory of Structural Biology
Life Science Building,Tsinghua University
Beijing 100084
China
Tel:+86-10-62772291
Fax:+86-10-62773145
E-mail:che...@xtal.tsinghua.edu.cn

北京市海淀区清华大学生命科学馆201-212室
邮编：100084