7T70
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-05-07 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.417, 99.728, 101.788 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.820 - 2.350 |
R-factor | 0.174 |
Rwork | 0.172 |
R-free | 0.21990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7l0d |
RMSD bond length | 0.002 |
RMSD bond angle | 0.494 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 (1.19.2_4158) |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.820 | 2.440 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.128 | 0.586 |
Rmeas | 0.139 | 0.638 |
Rpim | 0.052 | 0.248 |
Number of reflections | 28782 | 2756 |
<I/σ(I)> | 12.96 | 3.17 |
Completeness [%] | 98.7 | 96.23 |
Redundancy | 7 | 6.3 |
CC(1/2) | 0.997 | 0.882 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.5 | 293 | 10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5 |