Computational protocol: Structural Basis of Metallo-β-Lactamase Inhibition by Captopril Stereoisomers

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Protocol publication

[…] Crystals were grown under the conditions stated in Table S2 in the supplemental material and were cryoprotected using well solution diluted with 25% glycerol before being flash cooled in liquid nitrogen. All data sets were collected at 100 K. All data were indexed, integrated, and scaled using HKL-3000 (). The structures were solved by molecular replacement using Phaser (). The structures were then refined using PHENIX () and COOT () until the Rwork and Rfree values no longer decreased. Data collection and refinement statistics are given in Tables S3 to S5 in the supplemental material. […]

Pipeline specifications

Software tools HKL-3000, PHENIX, Coot
Application Protein structure analysis
Diseases Hypertension
Chemicals Captopril