7VLP
Crystal structure of SARS-Cov-2 main protease in complex with PF07321332 in spacegroup P1211
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-09-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.484, 98.695, 59.423 |
| Unit cell angles | 90.00, 108.72, 90.00 |
Refinement procedure
| Resolution | 33.428 - 1.503 |
| R-factor | 0.19515492867 |
| Rwork | 0.195 |
| R-free | 0.21913 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ca8 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.029 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.635 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.035 | 0.556 |
| Number of reflections | 94054 | 14028 |
| <I/σ(I)> | 15 | |
| Completeness [%] | 97.7 | |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M HEPES 7.5, 20% PEG 10000 |
