7ENE
Crystal structure of MERS-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 | 2021-01-21 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.541 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.755, 112.952, 92.355 |
| Unit cell angles | 90.00, 91.32, 90.00 |
Refinement procedure
| Resolution | 29.180 - 2.980 |
| R-factor | 0.2367 |
| Rwork | 0.235 |
| R-free | 0.27450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ylu |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.016 |
| 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] | 29.180 | 3.086 |
| High resolution limit [Å] | 2.980 | 2.980 |
| Rmeas | 0.277 | 0.480 |
| Rpim | 0.123 | 0.209 |
| Number of reflections | 25971 | 2568 |
| <I/σ(I)> | 10.58 | 3.72 |
| Completeness [%] | 98.4 | 99.38 |
| Redundancy | 4.8 | 5.1 |
| CC(1/2) | 0.947 | 0.866 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 4% v/v Tacsimate pH 5.0, 0.1M sodium citrate tribasic pH 5.4, 12% v/v PEG 3,350, 8 mM CaCl2 |
