7GC6
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 NIR-THE-c331be7a-6 (Mpro-x10513)
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 | 2020-06-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91256 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.429, 52.805, 44.379 |
| Unit cell angles | 90.00, 102.91, 90.00 |
Refinement procedure
| Resolution | 54.790 - 1.690 |
| R-factor | 0.1785 |
| Rwork | 0.176 |
| R-free | 0.21630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.040 |
| 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] | 54.750 | 1.720 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.092 | 0.888 |
| Rmeas | 0.111 | 1.102 |
| Rpim | 0.062 | 0.645 |
| Total number of observations | 85993 | 3617 |
| Number of reflections | 28255 | 1406 |
| <I/σ(I)> | 9.1 | 0.7 |
| Completeness [%] | 99.1 | |
| Redundancy | 3 | 2.6 |
| CC(1/2) | 0.996 | 0.423 |
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 |
