[buster-discuss] Grade Web server, initial testing

Oliver Smart osmart at globalphasing.com
Fri Mar 2 14:59:52 CET 2012

We would really appreciate your help in the initial testing of the Grade 
Web Server before we announce it to the world. The announcement message 
and details are below. Please do not use any confidential ligands! We plan 
to make a public announcement at the end of next week.

Many thanks,


Dear all,

      The generation of reliable restraints for novel small molecule ligands
in protein complexes is of great importance for both ligand placement into
density maps and subsequent refinement. Consequently we developed 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 with users. However, a problem for these
academic users has been that, in order to get the best restraints from
Grade, a CSD system licence is necessary in order to be able to use 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 free-to-use grade Web server that includes the use of MOGUL in its
invocation of Grade. The first version of the server is now available to
test at


For the initial testing the server is password protected but we will remove
this when it is publicly launched. Please use the following access info:

                      username "temptest"
                      password "bluetit23"

      We would be very grateful for any feedback that you might be able to
provide about this server before we open it to the community.

      With thanks and best wishes,


| Dr Oliver Smart                             |
| Global Phasing Ltd., Cambridge UK           |
| http://www.globalphasing.com/people/osmart/ |

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