Dear Gerard, This is a marvelous political achievement. For years I have been trying to convince CCDC to allow us to provide PURY restraint database "http://pury.ijs.si/";, which is a compilation of CSDB, to unrestrained use to public via a web server interface. Now you have achieved this with GRADE.
Do I understand correctly that the CSD license restrain has been removed for anyone providing such a service or is the use of MOGUL the only way how one can provide CSDB derived parameters to public? best wishes, dusan On Mar 21, 2012, at 1:01 AM, CCP4BB automatic digest system wrote: > > Date: Tue, 20 Mar 2012 08:56:46 +0100 > From: George Sheldrick <gshe...@shelx.uni-ac.gwdg.de> > Subject: Re: Announcing a Web Server for the Grade ligand restraints > generator. > > Dear Gerard, > > That will be an extremely useful facility. Is a 'regrading' of the > monomer library planned, at least for common cofactors and > crystallization additives? > > Best wishes, George > > On 03/19/2012 06:22 PM, Gerard Bricogne wrote: >> Dear all, >> >> The generation of reliable restraints for novel small-molecule >> ligands in macromolecular complexes is of great importance for both ligand >> placement into density maps and subsequent refinement. This has led us to >> develop Grade, a ligand restraint generator whose main source of restraint >> information is the Cambridge Structural Database (CSD) of small-molecule >> crystal structures, queried using the MOGUL program developed by the CCDC. >> Where small-molecule information is lacking, Grade uses quantum chemical >> procedures to obtain the restraint values. >> >> Grade was released to academic users as part of the BUSTER package in >> July 2011 and has proved popular. However, a problem for numerous academic >> users has been that, in order to get the best restraints from Grade, a CSD >> system licence is necessary to make use of MOGUL. Although many institutions >> already have CSD site licences, and otherwise licences are available at a >> reasonable cost, this has prevented the use of Grade by small groups and >> occasional users. >> >> To provide easy access to Grade, the CCDC has kindly agreed that we >> can provide a public Web server that includes the use of MOGUL in its >> invocation of Grade. The first version of the server is now available, free >> of charge, at >> >> http://grade.globalphasing.org >> >> We hope this server will prove useful to academic users. We will be >> very grateful for any feedback you might be able to provide about this >> server, so that we can keep improving it to meet the needs of the community. >> Please send us your feedback and comments at >> >> buster-deve...@globalphasing.com >> >> rather than write to a specific developer. >> >> >> With best wishes, >> >> The Global Phasing developers: Gerard Bricogne, Claus Flensburg, >> Peter Keller, Wlodek Paciorek, Andrew Sharff, Oliver Smart, >> Clemens Vonrhein and Thomas Womack. >> > Dr. Dusan Turk, Prof. Head of Structural Biology Group Head of Centre for Protein and Structure Production Centre of excellence for Integrated Approaches in Chemistry and Biology of Proteins, Scientific Director Professor of Structural Biology at IPS "Jozef Stefan" e-mail: dusan.t...@ijs.si http://bio.ijs.si/sbl/ phone: +386 1 477 3857 Dept. of Biochem.& Mol.& Struct. Biol. fax: +386 1 477 3984 Jozef Stefan Institute Jamova 39, 1 000 Ljubljana,Slovenia Skype: dusan.turk (voice over internet: www.skype.com
