7SI9
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-10-09 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.544, 81.835, 91.736 |
| Unit cell angles | 90.00, 95.34, 90.00 |
Refinement procedure
| Resolution | 26.160 - 2.000 |
| R-factor | 0.1733 |
| Rwork | 0.172 |
| R-free | 0.20670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7rls |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.846 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.950 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.087 | 0.716 |
| Rpim | 0.041 | 0.331 |
| Number of reflections | 25606 | 2516 |
| <I/σ(I)> | 14.5 | |
| Completeness [%] | 97.7 | 95.8 |
| Redundancy | 5.6 | 5.5 |
| CC(1/2) | 0.985 | 0.548 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 18% PEG3350, 0.1 M Bis-Tris pH 6.5, compound soaked into apo-protease crystals |
