9ARS
Crystal structure of SARS-CoV-2 main protease E166V mutant 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 | 2023-09-17 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.979497 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.931, 53.951, 114.966 |
| Unit cell angles | 90.00, 100.38, 90.00 |
Refinement procedure
| Resolution | 48.690 - 2.400 |
| R-factor | 0.17991 |
| Rwork | 0.178 |
| R-free | 0.22195 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.690 |
| 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] | 45.180 | 2.510 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.066 | 0.524 |
| Number of reflections | 21740 | 2641 |
| <I/σ(I)> | 14.26 | |
| Completeness [%] | 98.7 | |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M HEPES pH 7.5, 14 % w/v Polyethylene glycol 3,350 |
