7YRZ
Crystal structure of HCoV 229E main protease in complex with PF07321332
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-20 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.395, 76.217, 77.268 |
| Unit cell angles | 90.00, 90.79, 90.00 |
Refinement procedure
| Resolution | 31.099 - 1.790 |
| R-factor | 0.192468501838 |
| Rwork | 0.191 |
| R-free | 0.21957 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zu2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.260 | 1.890 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.036 | 0.531 |
| Number of reflections | 57910 | 8471 |
| <I/σ(I)> | 13.7 | |
| Completeness [%] | 99.1 | |
| Redundancy | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 18% PEG 6000, 10% DMSO, 14% MPD, 0.1M Tris-HCL, pH 8.5 |
