9ARQ
Crystal structure of SARS-CoV-2 main protease (authentic protein) in complex with an inhibitor TKB-245
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-02-08 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.979497 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.627, 63.997, 105.646 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.920 - 2.000 |
| R-factor | 0.184 |
| Rwork | 0.181 |
| R-free | 0.23550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.891 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.920 | 2.054 |
| High resolution limit [Å] | 2.000 | 2.002 |
| Number of reflections | 20285 | 1019 |
| <I/σ(I)> | 9.3 | |
| Completeness [%] | 94.3 | 63.4 |
| Redundancy | 3.8 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 28% v/v 2-Propanol, 0.1 M BIS-TRIS pH 6.5, 3% v/v Polyethylene glycol 200 |
