7END
Crystal structure of SARS-CoV 3CLpro in complex with the non-covalent inhibitor WU-04
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-22 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.541 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 53.496, 82.677, 107.454 |
| Unit cell angles | 90.00, 103.64, 90.00 |
Refinement procedure
| Resolution | 30.760 - 1.990 |
| R-factor | 0.1993 |
| Rwork | 0.197 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uj1 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.639 |
| 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] | 30.760 | 2.061 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.124 | 0.408 |
| Rmeas | 0.130 | 0.434 |
| Rpim | 0.038 | 0.149 |
| Number of reflections | 31238 | 3133 |
| <I/σ(I)> | 33.16 | 5.12 |
| Completeness [%] | 99.5 | 99.62 |
| Redundancy | 11 | 8.4 |
| CC(1/2) | 0.997 | 0.864 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.4 | 293 | 10% 2-propanal, 0.1 M sodium citrate pH 5.4, 10% PEG 10,000 |
