I would call it 'upgrading'.
Best wishes,
Herman
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of
George Sheldrick
Sent: Tuesday, March 20, 2012 8:57 AM
To: [log in to unmask]
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
>
> [log in to unmask]
>
> 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
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