8CZ7
Crystal structure of SARS-CoV-2 Mpro with compound C2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-21 |
Detector | DECTRIS PILATUS3 R 200K-A |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 |
Unit cell lengths | 62.574, 67.470, 93.099 |
Unit cell angles | 74.95, 80.03, 66.73 |
Refinement procedure
Resolution | 25.640 - 2.000 |
R-factor | 0.2433 |
Rwork | 0.242 |
R-free | 0.27110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7joy |
RMSD bond length | 0.008 |
RMSD bond angle | 1.566 |
Data reduction software | CrysalisPro |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.640 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 87146 | 8486 |
<I/σ(I)> | 6.62 | 0.62 |
Completeness [%] | 94.6 | 82.8 |
Redundancy | 5.1 | 4.9 |
CC(1/2) | 0.988 | 0.790 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol |