9NSL
Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with with inhibitor BBH-4
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 | 2022-10-06 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.307, 81.745, 54.900 |
| Unit cell angles | 90.00, 116.69, 90.00 |
Refinement procedure
| Resolution | 45.320 - 2.000 |
| R-factor | 0.1692 |
| Rwork | 0.168 |
| R-free | 0.19990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| 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] | 100.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.077 | 0.537 |
| Rpim | 0.046 | 0.389 |
| Number of reflections | 25244 | 2261 |
| <I/σ(I)> | 15.6 | 2.1 |
| Completeness [%] | 96.9 | 87.1 |
| Redundancy | 3.4 | 2.4 |
| CC(1/2) | 0.978 | 0.681 |
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 |
