7TC4
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-08-13 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.783, 102.759, 67.594 |
Unit cell angles | 90.00, 92.59, 90.00 |
Refinement procedure
Resolution | 25.770 - 1.940 |
R-factor | 0.1837 |
Rwork | 0.182 |
R-free | 0.22670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7l0d |
RMSD bond length | 0.009 |
RMSD bond angle | 1.026 |
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] | 25.770 | 2.010 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.091 | 0.580 |
Rmeas | 0.102 | 0.697 |
Rpim | 0.045 | 0.382 |
Number of reflections | 55231 | 5476 |
<I/σ(I)> | 12.74 | 1.53 |
Completeness [%] | 99.8 | |
Redundancy | 4.8 | |
CC(1/2) | 0.995 | 0.671 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5 |