7RME
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-02-03 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.432, 82.164, 91.742 |
| Unit cell angles | 90.00, 95.34, 90.00 |
Refinement procedure
| Resolution | 25.300 - 2.000 |
| R-factor | 0.165 |
| Rwork | 0.163 |
| R-free | 0.20350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ltj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.826 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.19_4092: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.100 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.049 | 0.353 |
| Rpim | 0.027 | 0.200 |
| Number of reflections | 26235 | 2625 |
| <I/σ(I)> | 21.78 | 3.1 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 4.4 | 3.9 |
| CC(1/2) | 0.991 | 0.878 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |
