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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