9NWC
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-276-5Br
This is a non-PDB format compatible entry.
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 | 2023-09-21 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.979497 |
| Spacegroup name | P 1 |
| Unit cell lengths | 45.339, 52.972, 61.907 |
| Unit cell angles | 68.31, 87.69, 89.98 |
Refinement procedure
| Resolution | 33.610 - 1.790 |
| R-factor | 0.19235 |
| Rwork | 0.191 |
| R-free | 0.22746 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.810 |
| 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] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.790 | 1.800 |
| Number of reflections | 49937 | 44375 |
| <I/σ(I)> | 15.73 | 2.38 |
| Completeness [%] | 90.5 | 64.9 |
| Redundancy | 1.6 | 1.4 |
| CC(1/2) | 0.995 | 0.896 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M HEPES pH 7.5, 16% w/v Polyethylene glycol 3,350 |
