Automated structure solution with autoSHARP.
We present here the automated structure solution pipeline "autoSHARP." It is built around the heavy-atom refinement and phasing program SHARP, the density modification program SOLOMON, and the ARP/wARP package for automated model building and refinement (using REFMAC). It allows fully automated structure solution, from merged reflection data to an initial model, without any user intervention. We describe and discuss the preparation of the user input, the data flow through the pipeline, and the various results obtained throughout the procedure.
Vonrhein
Clemens
C
Global Phasing Ltd., Sheraton House, Castle Park, Cambridge, UK.
Blanc
Eric
E
Roversi
Pietro
P
Bricogne
Gérard
G
D000465:Algorithms; D003461:Crystallography / Q000379:methods; D012984:Software