7GFS
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 MAR-UCB-f313ec4d-6 (Mpro-x11812)
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 | 2020-10-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91266 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.383, 53.126, 44.978 |
| Unit cell angles | 90.00, 102.16, 90.00 |
Refinement procedure
| Resolution | 55.420 - 1.679 |
| R-factor | 0.1931 |
| Rwork | 0.191 |
| R-free | 0.23380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| 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] | 55.390 | 1.710 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.063 | 1.655 |
| Rmeas | 0.075 | 2.015 |
| Rpim | 0.041 | 1.134 |
| Total number of observations | 97973 | 4560 |
| Number of reflections | 29900 | 1512 |
| <I/σ(I)> | 15.1 | 0.9 |
| Completeness [%] | 99.7 | |
| Redundancy | 3.3 | 3 |
| CC(1/2) | 0.998 | 0.276 |
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 |
