7JQ0
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2020-07-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.390, 53.500, 45.550 |
| Unit cell angles | 90.00, 101.68, 90.00 |
Refinement procedure
| Resolution | 48.280 - 1.650 |
| R-factor | 0.1982 |
| Rwork | 0.197 |
| R-free | 0.22710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.194 |
| 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] | 56.010 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 31321 | 1543 |
| <I/σ(I)> | 8.9 | |
| Completeness [%] | 96.6 | |
| Redundancy | 3.9 | |
| CC(1/2) | 0.996 | 0.483 |
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, pH 8.0, with a protein concentration of 14 mg/ml |
