Please join us on March 8th at 12:00pm EST to hear Raj Pannu, Assistant Professor at Leiden University in The Netherlands, speak on Automated macromolecular structure solution from SAD and MR-SAD experiments with Crank2.
Automated macromolecular structure solution from SAD and MR-SAD experiments with Crank2
Leiden University, The Netherlands
Host: Jason Key
Determining new macromolecular structures from X-ray data diffracting to low resolution or with a weak anomalous signal is a difficult task. Here, I'll discussa new multivariate algorithm that simultaneously and synergistically combines the structure determination steps of substructure phasing, density modification and model building with refinement in one process. Furthermore, the method has been extended to use information from partial molecular replacement solutions. In many tests cases, we show that this "combined" approach can automatically build models where current algorithms fail. The method has been implemented in the new software pipeline Crank2  using the programs Refmac  for refinement, Parrot  and Solomon  for density modification and Shelxe , Buccaneer  or ARP/wARP  for refinement. Crank2 is available in CCP4 version 7.0 using the new CCP4 gui or "GUI2"  and can also be run via the CCP4 online web server .
Biophysical Structural Chemistry
2333 CC Leiden
 Skubak and Pannu (2013) Nat Commun. 4:2777.
 Murshudov et al (2011) Acta Cryst D67, 355-367.
 Cowtan (2010) Acta Cryst D66, 470-478.
 Abrahams and Leslie (1996) Acta Cryst D52, 30-42.
 Sheldrick (2010) Acta Cryst D66, 479-485.
 Cowtan (2006) Acta Cryst D62, 1002-1011.
 Langer et al (2008) Nat Protoc 3, 1171-1179.
 Potterton et al (in preparation).
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