9NSK
Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with inhibitor BBH-3
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] | 293 |
| Detector technology | PIXEL |
| Collection date | 2022-09-29 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 55.032, 81.894, 88.232 |
| Unit cell angles | 90.00, 96.88, 90.00 |
Refinement procedure
| Resolution | 24.560 - 1.900 |
| R-factor | 0.1697 |
| Rwork | 0.168 |
| R-free | 0.20120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.022 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.800 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.078 | 0.491 |
| Rpim | 0.037 | 0.278 |
| Number of reflections | 30438 | 2979 |
| <I/σ(I)> | 14.56 | 1.79 |
| Completeness [%] | 99.4 | 97.1 |
| Redundancy | 5.2 | 3.9 |
| CC(1/2) | 0.992 | 0.733 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |
