7TA4
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 9/10
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-30 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.54178 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 101.827, 78.807, 103.759 |
Unit cell angles | 90.00, 115.52, 90.00 |
Refinement procedure
Resolution | 28.550 - 1.780 |
R-factor | 0.1762 |
Rwork | 0.175 |
R-free | 0.21630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7l0d |
RMSD bond length | 0.008 |
RMSD bond angle | 0.966 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.550 | 1.845 |
High resolution limit [Å] | 1.780 | 1.781 |
Rmerge | 0.053 | 0.426 |
Rmeas | 0.075 | 0.602 |
Rpim | 0.053 | 0.426 |
Number of reflections | 69743 | 6769 |
<I/σ(I)> | 9.46 | 1.9 |
Completeness [%] | 98.5 | |
Redundancy | 1.9 | |
CC(1/2) | 0.998 | 0.709 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5 |