7GB0
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 MAT-POS-c0143b99-1 (Mpro-x10082)
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 | 2020-05-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91188 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.807, 52.853, 44.434 |
| Unit cell angles | 90.00, 103.11, 90.00 |
Refinement procedure
| Resolution | 47.630 - 1.423 |
| R-factor | 0.159 |
| Rwork | 0.157 |
| R-free | 0.19940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| 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] | 47.630 | 1.500 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.053 | 1.102 |
| Rmeas | 0.063 | 1.397 |
| Rpim | 0.033 | 0.844 |
| Total number of observations | 152308 | 14929 |
| Number of reflections | 47161 | 6768 |
| <I/σ(I)> | 10.3 | 0.7 |
| Completeness [%] | 98.5 | |
| Redundancy | 3.2 | 2.2 |
| CC(1/2) | 0.999 | 0.418 |
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 |
