7BRP
Crystal structure of the 2019-nCoV main protease complexed with Boceprevir
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 | 2020-03-21 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.367, 53.551, 113.772 |
Unit cell angles | 90.00, 101.66, 90.00 |
Refinement procedure
Resolution | 27.570 - 1.800 |
R-factor | 0.2169 |
Rwork | 0.216 |
R-free | 0.23960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3f9f |
RMSD bond length | 0.003 |
RMSD bond angle | 1.253 |
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] | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 50578 | 5023 |
<I/σ(I)> | 28.4 | |
Completeness [%] | 99.5 | |
Redundancy | 6 | |
CC(1/2) | 0.998 | 0.887 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 20% PEG 5000, 0.1M BIS-TRIS |