7S4B
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724963
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2021-05-18 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5406 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 45.373, 54.407, 114.284 |
Unit cell angles | 90.00, 101.00, 90.00 |
Refinement procedure
Resolution | 28.050 - 2.000 |
R-factor | 0.1737 |
Rwork | 0.172 |
R-free | 0.20980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wqf |
RMSD bond length | 0.005 |
RMSD bond angle | 0.743 |
Data reduction software | CrysalisPro |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.090 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.078 | 0.438 |
Rpim | 0.045 | 0.241 |
Number of reflections | 18177 | 1770 |
<I/σ(I)> | 12.51 | 1.92 |
Completeness [%] | 97.5 | 95 |
Redundancy | 4.1 | 4.2 |
CC(1/2) | 0.992 | 0.806 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 18-20% PEG3350, 0.1 M Bis-Tris pH 6.5 |