8CZ4
Crystal structure of SARS-CoV-2 Mpro with compound C3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-27 |
Detector | DECTRIS PILATUS3 R 200K-A |
Wavelength(s) | 1.0332 |
Spacegroup name | P 1 |
Unit cell lengths | 62.810, 67.817, 94.614 |
Unit cell angles | 74.59, 79.39, 66.39 |
Refinement procedure
Resolution | 46.710 - 2.100 |
R-factor | 0.2174 |
Rwork | 0.216 |
R-free | 0.24380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7joy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.703 |
Data reduction software | CrysalisPro |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.710 | 46.670 | 2.140 |
High resolution limit [Å] | 2.100 | 10.500 | 2.100 |
Rmerge | 0.100 | 0.048 | 1.410 |
Rmeas | 0.125 | 0.058 | 1.764 |
Rpim | 0.074 | 0.033 | 1.044 |
Total number of observations | 1689 | 11973 | |
Number of reflections | 77001 | 630 | 4517 |
<I/σ(I)> | 3.2 | 8.5 | 0.6 |
Completeness [%] | 96.1 | 98.3 | 96.3 |
Redundancy | 2.7 | 2.7 | 2.7 |
CC(1/2) | 0.995 | 0.992 | 0.562 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol |