7JQ5
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU R-AXIS IV |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2020-06-26 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.390, 53.720, 114.456 |
| Unit cell angles | 90.00, 100.95, 90.00 |
Refinement procedure
| Resolution | 48.470 - 1.900 |
| R-factor | 0.2632 |
| Rwork | 0.260 |
| R-free | 0.32920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.459 |
| Data reduction software | iMOSFLM |
| Data scaling software | pointless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.470 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 20645 | 1243 |
| <I/σ(I)> | 5.5 | |
| Completeness [%] | 96.6 | |
| Redundancy | 3 | |
| CC(1/2) | 0.989 | 0.711 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0, with a protein concentration of 14 mg/ml |
