8HBK
The crystal structure of SARS-CoV-2 3CL protease in complex with Ensitrelvir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97853 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.093, 82.528, 51.526 |
Unit cell angles | 90.00, 115.13, 90.00 |
Refinement procedure
Resolution | 41.260 - 1.800 |
R-factor | 0.1936 |
Rwork | 0.191 |
R-free | 0.23220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7vth |
Data reduction software | autoPROC |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.260 | 41.260 | 1.910 |
High resolution limit [Å] | 1.800 | 5.370 | 1.800 |
Rmerge | 0.047 | 0.023 | 1.055 |
Rmeas | 0.051 | 0.025 | 1.144 |
Total number of observations | 226751 | ||
Number of reflections | 33481 | 1312 | 5475 |
<I/σ(I)> | 20.48 | 67.11 | 1.85 |
Completeness [%] | 97.8 | 98.1 | 99.8 |
Redundancy | 6.773 | 6.133 | 6.809 |
CC(1/2) | 1.000 | 0.999 | 0.794 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 293 | 0.1 M Tris pH 7.0, 16% v/v ethylene glycol, 8% w/v PEG 8,000 |