8J37
Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with PF00835231
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-03 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.628, 98.980, 59.560 |
| Unit cell angles | 90.00, 108.71, 90.00 |
Refinement procedure
| Resolution | 46.510 - 1.680 |
| R-factor | 0.215011218288 |
| Rwork | 0.214 |
| R-free | 0.24168 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.887 |
| 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] | 56.410 | 1.770 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.059 | 0.645 |
| Number of reflections | 65076 | 10084 |
| <I/σ(I)> | 16.5 | |
| Completeness [%] | 93.8 | |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20~24%PEG3350,0.12~0.21M sodium sulfate |
