6XQU
Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Boceprevir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2020-06-03 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5406 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 46.277, 53.407, 113.204 |
Unit cell angles | 90.00, 100.94, 90.00 |
Refinement procedure
Resolution | 27.790 - 2.200 |
R-factor | 0.1791 |
Rwork | 0.176 |
R-free | 0.23380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wqf |
RMSD bond length | 0.008 |
RMSD bond angle | 1.064 |
Data reduction software | CrysalisPro |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.18.1_3865) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.790 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rpim | 0.094 | 0.649 |
Number of reflections | 13886 | 1171 |
<I/σ(I)> | 9.2 | 1.5 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 4.4 | 3.9 |
CC(1/2) | 0.993 | 0.424 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287.15 | 18-22% PEG3350, 0.1 M Bis-Tris pH 7.0 |