8IM6
Crystal structure of HCoV 229E main protease in complex with PF07304814
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 | 2021-12-08 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.522, 77.012, 74.626 |
| Unit cell angles | 90.00, 101.96, 90.00 |
Refinement procedure
| Resolution | 38.900 - 2.010 |
| R-factor | 0.206109610349 |
| Rwork | 0.204 |
| R-free | 0.24028 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.858 |
| 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] | 52.980 | 2.120 |
| High resolution limit [Å] | 2.010 | 2.010 |
| Rmerge | 0.129 | 0.779 |
| Number of reflections | 39222 | 5675 |
| <I/σ(I)> | 9 | |
| Completeness [%] | 99.8 | |
| Redundancy | 3.9 |
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 |
