13FA
Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease in Complex with noncovalent inhibitor KB-0-2
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 | 2023-12-13 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.311, 82.389, 91.405 |
| Unit cell angles | 90.00, 95.66, 90.00 |
Refinement procedure
| Resolution | 28.450 - 2.000 |
| R-factor | 0.1674 |
| Rwork | 0.165 |
| R-free | 0.20840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.849 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.2_5419: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.060 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.083 | 0.359 |
| Rpim | 0.048 | 0.205 |
| Number of reflections | 26077 | 2587 |
| <I/σ(I)> | 18.52 | 3.05 |
| Completeness [%] | 99.7 | 98.6 |
| Redundancy | 4.5 | 4 |
| CC(1/2) | 0.922 | 0.852 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 287 | 18-21% PEG3350, and either 0.1 M Bis-Tris pH 6.5,7.0, or 0.1 M HEPES pH 7.0, 7.5 |
