7TEH
Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-07-19 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 55.052, 80.998, 88.745 |
| Unit cell angles | 90.00, 96.84, 90.00 |
Refinement procedure
| Resolution | 21.070 - 1.800 |
| R-factor | 0.1567 |
| Rwork | 0.155 |
| R-free | 0.18560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7n8c |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.297 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.630 | 1.870 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.037 | 0.379 |
| Rpim | 0.017 | 0.210 |
| Number of reflections | 33593 | 3228 |
| <I/σ(I)> | 33.35 | 3.54 |
| Completeness [%] | 93.6 | 89.9 |
| Redundancy | 5.5 | 4.3 |
| CC(1/2) | 0.998 | 0.805 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 293 | 18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 |
