8YA5
Mpro from SARS-CoV-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17UM |
| Synchrotron site | SSRF |
| Beamline | BL17UM |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-12-17 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9237 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.414, 53.419, 113.902 |
| Unit cell angles | 90.00, 100.98, 90.00 |
Refinement procedure
| Resolution | 48.200 - 2.720 |
| R-factor | 0.1953 |
| Rwork | 0.187 |
| R-free | 0.27260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.057 |
| Data reduction software | XDS |
| Data scaling software | xia2 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.200 | 2.850 |
| High resolution limit [Å] | 2.720 | 2.720 |
| Rmerge | 0.652 | 6.804 |
| Rmeas | 0.713 | 7.431 |
| Rpim | 0.282 | 2.917 |
| Total number of observations | 45350 | 5979 |
| Number of reflections | 7170 | 928 |
| <I/σ(I)> | 5.7 | 1.3 |
| Completeness [%] | 98.2 | |
| Redundancy | 6.3 | 6.4 |
| CC(1/2) | 0.875 | 0.450 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | PEG 25% 800, MES 0.1 M |
