8CYZ
Crystal structure of SARS-CoV-2 Mpro with compound C4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-08-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.1806 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 67.430, 102.620, 102.220 |
Unit cell angles | 90.00, 100.19, 90.00 |
Refinement procedure
Resolution | 45.750 - 1.900 |
R-factor | 0.2464 |
Rwork | 0.245 |
R-free | 0.27760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7joy |
RMSD bond length | 0.008 |
RMSD bond angle | 1.546 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.750 | 45.710 | 1.930 |
High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
Rmerge | 0.185 | 0.037 | 2.473 |
Rmeas | 0.201 | 0.040 | 2.687 |
Rpim | 0.077 | 0.016 | 1.039 |
Total number of observations | 4398 | 34773 | |
Number of reflections | 107595 | 684 | 5325 |
<I/σ(I)> | 7.1 | 29.5 | 0.8 |
Completeness [%] | 99.8 | 98.5 | 99.7 |
Redundancy | 6.8 | 6.4 | 6.5 |
CC(1/2) | 0.997 | 0.999 | 0.464 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol |