9E7S
X-ray structure of SARS-CoV-2 main protease covalently bound to compound GRL-051-22 at 1.75 A.
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-18 |
| Detector | DECTRIS EIGER2 S 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.772, 82.168, 54.415 |
| Unit cell angles | 90.00, 126.32, 90.00 |
Refinement procedure
| Resolution | 27.300 - 1.750 |
| R-factor | 0.1807 |
| Rwork | 0.179 |
| R-free | 0.21870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.128 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.300 | 1.800 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.080 | 0.966 |
| Rmeas | 0.096 | |
| Rpim | 0.052 | 0.787 |
| Number of reflections | 46796 | 4076 |
| <I/σ(I)> | 12.62 | 0.72 |
| Completeness [%] | 88.7 | 99.62 |
| Redundancy | 3.1 | 2.1 |
| CC(1/2) | 0.970 | 0.576 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL |
