7D1O
Crystal structure of SARS-Cov-2 main protease with narlaprevir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-10 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.200, 54.050, 45.970 |
Unit cell angles | 90.00, 101.61, 90.00 |
Refinement procedure
Resolution | 55.440 - 1.780 |
R-factor | 0.2241 |
Rwork | 0.223 |
R-free | 0.24850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7bro |
RMSD bond length | 0.005 |
RMSD bond angle | 0.758 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.440 | 1.830 |
High resolution limit [Å] | 1.780 | 1.780 |
Number of reflections | 26120 | 12843 |
<I/σ(I)> | 16.8 | |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 6.6 | 6.7 |
CC(1/2) | 0.999 | 0.741 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20% PEG5000, 0.1M BIS-TRIS (PH=6.5) |