Sir2002 direct methods software now available (sequel to Sir97)

L. Cranswick lzc at dl.ac.uk
Thu Dec 19 11:27:36 EST 2002


The Sir2002 software (sequel to Sir97) for solving single crystal
structures via direct methods is now available via the web 
(free for academic usage).

Sir2002 has been able to solve structures with up to 2000 non-hydrogen
atoms in the asymmetric unit.  Example files are provided with the
distribution and the Sir2002 control file is almost identical to the
Sir97 control file.

Sireware homepage:  http://www.ic.cnr.it  

(Select the Software icon; then click on the Download icon
to register. After faxing off the registration, your username
and password will be activated for downloading the programs)

If you are already a registered user, you can proceed directly to the
download area without having to register again.

Sir2002 has a more elaborate and easy to use Graphical User 
Interface compared to Sir97 and more explanatory text is below.

=====================================================

A new phasing procedure, working both in direct and in reciprocal space,
has been implemented into the program Sir2002 [1,2,3,4], the heir of
SIR97[6].

It is able to routinely solve ab initio crystal structure of proteins
and small molecules without any use of prior information and any user
intervention. Its efficiency has been tested by several protein
diffraction data. Success has been attained even for crystal structures
with about 2000 non-hydrogen atoms in the asymmetric unit, provided the
data resolution is higher than 1.2 Ang. The program Sir2002 proved to be
successful for a large variety of space groups and for structures of
different complexity.

The phasing procedure is rather time consuming: modifications have been
introduced to tune its power in order to be suitable either for proteins
either for small molecules.

The program is now available for distribution.

 [1] Burla M.C., Camalli, M., Carrozzini, B., Cascarano, G.L.,
  Giacovazzo,C., Polidori, G. & Spagna, R. (2000). Acta Cryst., A56, 
  451-457.

 [2] Burla M.C., Carrozzini, B., Cascarano, G.L., Giacovazzo, C. &
  Polidori, G. (2000). J. Appl. Cryst., 33, 307-311.

 [3] Burla M.C., Camalli, M., Carrozzini, B., Cascarano, G.L.,
  Giacovazzo, C., Polidori, G. & Spagna, R. (2001). J. Appl. Cryst. 
  -34, 523-526.

 [4] Burla M.C., Carrozzini, B., Cascarano, G.L., Giacovazzo, C. &
  Polidori, G. (2002). Zeit. fur Kristall. 217, 000-000.

 [5] Burla M.C., Camalli, M., Carrozzini, B., Cascarano, G.L.,
  Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. - 
  In preparation.

 [6] Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
  Guagliardi A., Moliterni A.G.G., Polidori G. & Spagna R. (1999).
  J. Appl. Cryst. 32, 115-119


-- 
-----------------------
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Synchrotron Laboratory 
Postal Address: CCP14 - School of Crystallography,
                Birkbeck College,
                Malet Street, Bloomsbury,
                WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6850   Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick at dl.ac.uk   Room: B091
WWW: http://www.ccp14.ac.uk/





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