7C8B
Crystal structure of the SARS-CoV-2 main protease in complex with Z-VAD(OMe)-FMK
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-18 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.978531 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 98.260, 82.300, 51.765 |
Unit cell angles | 90.00, 115.58, 90.00 |
Refinement procedure
Resolution | 19.520 - 2.200 |
R-factor | 0.179 |
Rwork | 0.177 |
R-free | 0.23000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7c7p |
RMSD bond length | 0.005 |
RMSD bond angle | 1.435 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.520 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.066 | 0.544 |
Number of reflections | 18897 | 1739 |
<I/σ(I)> | 21.4 | 3.9 |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 11% PEG 4000, 0.1M MES pH 6.5 |