8HEF
The Crystal structure of deuterated S-217622 (Ensitrelvir) bound to the main protease (3CLpro/Mpro) of SARS-CoV-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-08-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97849 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.800, 99.060, 59.670 |
| Unit cell angles | 90.00, 108.80, 90.00 |
Refinement procedure
| Resolution | 37.270 - 1.510 |
| R-factor | 0.13455 |
| Rwork | 0.133 |
| R-free | 0.17009 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7be7 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.577 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.270 | 1.550 |
| High resolution limit [Å] | 1.510 | 1.510 |
| Rmerge | 0.071 | 0.862 |
| Rmeas | 0.077 | 0.972 |
| Rpim | 0.030 | 0.440 |
| Number of reflections | 95864 | 6955 |
| <I/σ(I)> | 14.7 | 1.6 |
| Completeness [%] | 99.8 | 98.29 |
| Redundancy | 6.3 | 4.6 |
| CC(1/2) | 0.999 | 0.671 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 0.2 M Ammonium acetate, 15% (w/v) PEG3350 |
