9KGJ
Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-09-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.95365 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.969, 99.698, 59.828 |
| Unit cell angles | 90.00, 108.76, 90.00 |
Refinement procedure
| Resolution | 46.960 - 1.370 |
| R-factor | 0.2159 |
| Rwork | 0.215 |
| R-free | 0.24760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2g |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.246 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.960 | 1.400 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Number of reflections | 128218 | 5987 |
| <I/σ(I)> | 12.2 | |
| Completeness [%] | 99.3 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.999 | 0.677 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 4% v/v TacsimateTM pH 5.0, 12% w/v Polyethylene glycol 3,350 |
