7GG4
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 JAG-UCB-52b62a6f-11 (Mpro-x12136)
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 | 2020-11-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91262 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.120, 53.112, 44.462 |
| Unit cell angles | 90.00, 102.56, 90.00 |
Refinement procedure
| Resolution | 55.210 - 1.572 |
| R-factor | 0.223 |
| Rwork | 0.221 |
| R-free | 0.25920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.000 |
| 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] | 55.240 | 1.600 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.112 | 1.855 |
| Rmeas | 0.136 | 2.286 |
| Rpim | 0.075 | 1.315 |
| Total number of observations | 109883 | 4570 |
| Number of reflections | 35047 | 1627 |
| <I/σ(I)> | 9.2 | 0.6 |
| Completeness [%] | 97.6 | |
| Redundancy | 3.1 | 2.8 |
| CC(1/2) | 0.992 | 0.254 |
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 |
