7GH6
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 MAT-POS-916-2 (Mpro-x2910)
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 | 2020-05-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.913 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.717, 52.821, 44.492 |
| Unit cell angles | 90.00, 103.09, 90.00 |
Refinement procedure
| Resolution | 54.890 - 1.570 |
| R-factor | 0.183 |
| Rwork | 0.181 |
| R-free | 0.21560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.990 | 1.600 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.089 | 1.228 |
| Rmeas | 0.104 | 1.509 |
| Rpim | 0.053 | 0.854 |
| Total number of observations | 120290 | 4635 |
| Number of reflections | 34271 | 1609 |
| <I/σ(I)> | 9 | 0.5 |
| Completeness [%] | 96.2 | |
| Redundancy | 3.5 | 2.9 |
| CC(1/2) | 0.997 | 0.375 |
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 |
