9KGS
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 | 2021-03-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.95365 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.612, 99.076, 59.399 |
| Unit cell angles | 90.00, 108.48, 90.00 |
Refinement procedure
| Resolution | 46.560 - 2.200 |
| R-factor | 0.198 |
| Rwork | 0.195 |
| R-free | 0.23560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2g |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.720 |
| 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] | 48.970 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 30902 | 2636 |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 99.5 | |
| Redundancy | 7.1 | |
| CC(1/2) | 0.997 | 0.931 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Sodium malonate pH 6.0, 20% w/v Polyethylene glycol 3,350 |
