The use of ACORN in solving a 39.5 kDa macromolecule with 1.9 A resolution laboratory source data

Abstract

Data from the alkaline cellulase apo form were collected at a resolution of 1.9 Å using an in-house X-ray source (Cu Kα). By using different fragments of helices from the model solved by macro-molecular crystallographic means, the direct-methods program ACORN was used to arrive at the complete model. Attempts have been made to use various percentages of input phasing information from these helices. The minimum input phasing required in feeding the fragments was about 14% of the whole structure. The phases obtained from ACORN were of superb quality, allowing automated model building to be carried out using ARP/wARP. Minimal manual model building was required and the structure determination was completed using the maximum-likelihood refinement program REFMAC. The whole process, starting from the running of ACORN and ending with the refined model, took nearly 15 h of CPU time using a Pentium III PC.