7GGJ
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-DND-4f474d93-1 (Mpro-x12659)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91264 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.948, 53.415, 44.456 |
| Unit cell angles | 90.00, 101.17, 90.00 |
Refinement procedure
| Resolution | 55.900 - 1.801 |
| R-factor | 0.1854 |
| Rwork | 0.183 |
| R-free | 0.23390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.900 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.147 | 1.516 |
| Rmeas | 0.177 | 1.836 |
| Rpim | 0.098 | 1.023 |
| Total number of observations | 77232 | 4406 |
| Number of reflections | 24333 | 1426 |
| <I/σ(I)> | 4.7 | 0.3 |
| Completeness [%] | 99.7 | |
| Redundancy | 3.2 | 3.1 |
| CC(1/2) | 0.991 | 0.454 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5 |
