7GB6
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 JOR-UNI-2fc98d0b-12 (Mpro-x10236)
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 | 2020-06-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91258 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.118, 53.529, 44.344 |
| Unit cell angles | 90.00, 101.01, 90.00 |
Refinement procedure
| Resolution | 56.010 - 1.840 |
| R-factor | 0.1782 |
| Rwork | 0.176 |
| R-free | 0.21690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.020 | 1.880 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.198 | 1.326 |
| Rmeas | 0.237 | 1.573 |
| Rpim | 0.129 | 0.838 |
| Total number of observations | 74229 | 4587 |
| Number of reflections | 22857 | 1362 |
| <I/σ(I)> | 3.4 | 0.5 |
| Completeness [%] | 99.8 | |
| Redundancy | 3.2 | 3.4 |
| CC(1/2) | 0.978 | 0.383 |
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 |
