7VH8
Crystal structure of SARS-CoV-2 main protease in complex with protease inhibitor PF-07321332
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97852 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.341, 63.256, 105.953 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.450 - 1.590 |
| R-factor | 0.185 |
| Rwork | 0.184 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.450 | 1.630 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.082 | 1.213 |
| Number of reflections | 41832 | |
| <I/σ(I)> | 16.66 | 1.63 |
| Completeness [%] | 99.9 | 99 |
| Redundancy | 12.95 | 13.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293.15 | 5% polyethylene glycol (PEG) 6000, 3% DMSO, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml |
