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 |
