7GD9
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 DUN-NEW-f8ce3686-23 (Mpro-x10899)
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 | 2020-07-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91258 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.089, 53.354, 44.391 |
| Unit cell angles | 90.00, 102.62, 90.00 |
Refinement procedure
| Resolution | 55.180 - 1.621 |
| R-factor | 0.1849 |
| Rwork | 0.183 |
| R-free | 0.21160 |
| 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 (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.220 | 1.650 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.071 | 1.140 |
| Rmeas | 0.086 | 1.445 |
| Rpim | 0.048 | 0.877 |
| Total number of observations | 97274 | 3924 |
| Number of reflections | 32580 | 1624 |
| <I/σ(I)> | 9.2 | 0.4 |
| Completeness [%] | 99.2 | |
| Redundancy | 3 | 2.4 |
| CC(1/2) | 0.997 | 0.318 |
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 |
