9NNG
X-ray structure of SARS-CoV-2 main protease V186I 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 | 2024-06-12 |
| Detector | DECTRIS EIGER2 S 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.824, 62.980, 104.987 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.420 - 1.900 |
| R-factor | 0.1798 |
| Rwork | 0.177 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.117 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.420 | 1.980 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.110 | 0.671 |
| Rmeas | 0.120 | 0.753 |
| Rpim | 0.048 | 0.332 |
| Number of reflections | 24595 | 2688 |
| <I/σ(I)> | 13.01 | 2.03 |
| Completeness [%] | 99.7 | 99.78 |
| Redundancy | 5.8 | 4.8 |
| CC(1/2) | 0.997 | 0.685 |
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 |
