7GJC
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 BEN-BAS-c2bc0d80-6 (Mpro-P0207)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97624 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.663, 98.817, 103.096 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.870 - 1.932 |
| R-factor | 0.2419 |
| Rwork | 0.240 |
| R-free | 0.28580 |
| 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 (2.10.4 (26-JUL-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.340 | 2.040 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.232 | 5.465 |
| Rmeas | 0.241 | 5.685 |
| Rpim | 0.065 | 1.555 |
| Total number of observations | 709989 | 98875 |
| Number of reflections | 52527 | 7542 |
| <I/σ(I)> | 8.9 | 0.7 |
| Completeness [%] | 100.0 | |
| Redundancy | 13.5 | 13.1 |
| CC(1/2) | 0.998 | 0.417 |
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 |
