9N6F
X-ray structure of SARS-CoV-2 main protease M165I covalently bound to inhibitor GRL-051-22 at 1.90 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 | 2025-01-26 |
| Detector | DECTRIS EIGER2 S 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.112, 81.915, 54.337 |
| Unit cell angles | 90.00, 117.31, 90.00 |
Refinement procedure
| Resolution | 18.030 - 1.900 |
| R-factor | 0.1651 |
| Rwork | 0.162 |
| R-free | 0.21560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.093 |
| 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] | 18.030 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.099 | 0.706 |
| Rmeas | 0.110 | 0.706 |
| Rpim | 0.047 | 0.344 |
| Number of reflections | 29825 | 2140 |
| <I/σ(I)> | 11.51 | 1.91 |
| Completeness [%] | 99.9 | 99.81 |
| Redundancy | 5.2 | 5.1 |
| CC(1/2) | 0.994 | 0.769 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 16% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.16 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL |
