7EN9
Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-X |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-09-29 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.541 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 54.361, 80.319, 87.281 |
Unit cell angles | 90.00, 96.96, 90.00 |
Refinement procedure
Resolution | 29.680 - 1.900 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.23160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.007 |
RMSD bond angle | 0.860 |
Data reduction software | CrysalisPro (1.171.40.73a) |
Data scaling software | CrysalisPro (1.171.40.73a) |
Phasing software | PHENIX (1.17.1_3660) |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.680 | 1.968 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.134 | 0.315 |
Rmeas | 0.149 | 0.376 |
Rpim | 0.064 | 0.202 |
Number of reflections | 29294 | 2916 |
<I/σ(I)> | 18.24 | 3.17 |
Completeness [%] | 99.6 | 99.08 |
Redundancy | 4.8 | |
CC(1/2) | 0.986 | 0.861 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.05 M citric acid, 0.05 M BIS-TRIS propane pH 5.0, 16% w/v polyethylene glycol 3,350 |