I would call it 'upgrading'. Best wishes, Herman -----Original Message----- From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of George Sheldrick Sent: Tuesday, March 20, 2012 8:57 AM To: [email protected] Subject: Re: [ccp4bb] 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 > > [email protected] > > 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. > -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582
