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Re: [ccp4bb] DANO from PDB
 

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CCP4bb <-- 2007 <-- June 2007 <-- 07 June 2007
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Subject: Re: DANO from PDB
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-06-07 		Next message:
Subject: long command line problem in ccp4i/scala
From: Klaas Decanniere kdecanni {- at -} VUB {- dot -} AC {- dot -} BE
Date: 2007-06-07


Subject: Re: DANO from PDB
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-06-07
Dear Santosh,

You can do it easily with XPREP, but you need first to convert PDB format
into SHELX .ins format using the 'I' option in SHELXPRO (just answer all
questions with for this purpose), then start XPREP without an
input file and give the name of the .ins file when it prompts for a
filename. After that you just run though XPREP in the usual way (it will
insist on determining the space group as a check). To get the right f' and
f" values for a specific wavelength you need to put them in as DISP
instructions into the .ins file (after SFAC and UNIT). I have often done
this to simulate MAD experiments for testing my programs.

Best wishes, George

Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582


On Thu, 7 Jun 2007, Santosh Panjikar wrote:

> Hi all,
>
> Does anybody have a program which can calculate anomalous differences or
> F+ and F- from a refined structure at given wavelength and resolution ?
>
> Thanks
> Santosh
>
>
> Santosh Panjikar, Ph.D. panjikar@embl-hamburg.de
> Staff Scientist
> EMBL Hamburg outstation http://www.embl-hamburg.de/~panjikar/
> DESY, Notkestrasse 85 Tel.:+49-40-89902-141
> 22603, Hamburg, Germany Fax: +49-40-89902-149
>



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