Hen lysozyme in orthorhombic space group at ambient temperature, diffuse scattering dataset

The deposition consists of 4000 diffraction images from two large crystals (prefixes lys_rt_2 and lys_rt_5) collected at ambient temperature. For each crystal, there are four sweeps of 50 degrees each collected from separate locations to spread the dose. File name templates are as follows: First crystal: lys_rt_2_NN_????.cbf where NN=38-41 Second crystal: lys_rt_5_NN_????.cbf where NN=51-54 In addition, there are background datasets for each crystal, where the crystal has been translated out of the beam along the spindle axis. Background templates are lys_rt_2_42_????.cbf and lys_rt_5_55_????.cbf (first and second crystal respectively). The backgrounds can be matched up with crystal images using the phi value in the image header. The data processing procedure that resulted in the refined structure involved integration using XDS for each sweep, then merging sweeps using Aimless. A reciprocal space reconstruction was generated from the raw data (including background images) using custom MATLAB code (https://github.com/ando-lab/mdx-lib) as described in the publication. The diffraction data can be re-processed using xia2 as follows: xia2 pipeline=dials xia2.settings.space_group=P212121 image=lys_rt_2_38_0001.cbf image=lys_rt_2_39_0001.cbf image=lys_rt_2_40_0001.cbf image=lys_rt_2_41_0001.cbf image=lys_rt_5_51_0001.cbf image=lys_rt_5_52_0001.cbf image=lys_rt_5_53_0001.cbf image=lys_rt_5_54_0001.cbf

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