7CX9
Crystal structure of the SARS-CoV-2 main protease in complex with INZ-1
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 | 2020-06-08 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.978531 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.236, 82.900, 51.489 |
Unit cell angles | 90.00, 115.12, 90.00 |
Refinement procedure
Resolution | 19.440 - 1.730 |
Rwork | 0.170 |
R-free | 0.20920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7c7p |
RMSD bond length | 0.012 |
RMSD bond angle | 1.867 |
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] | 19.440 | 1.760 |
High resolution limit [Å] | 1.730 | 1.730 |
Rmerge | 0.057 | 1.046 |
Rpim | 0.019 | 0.345 |
Number of reflections | 37429 | 1963 |
<I/σ(I)> | 21.6 | 2.2 |
Completeness [%] | 97.2 | 93.3 |
Redundancy | 10.1 | |
CC(1/2) | 0.999 | 0.799 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1M MES pH5.0; 11% PEG 4000. |