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 |