7M8P
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.181, 100.606, 104.355 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.430 - 2.230 |
R-factor | 0.1871 |
Rwork | 0.185 |
R-free | 0.23140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2g |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.482 | 2.360 |
High resolution limit [Å] | 2.230 | 2.230 |
Number of reflections | 66570 | 10150 |
<I/σ(I)> | 10.52 | |
Completeness [%] | 97.9 | |
Redundancy | 3.117139853 | |
CC(1/2) | 0.996 | 0.898 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M Succinic acid pH 7.0, 0.1 M BICINE pH 8.5, 30% v/v Polyethylene glycol monomethyl ether 550 |