9NWB
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-280-5I
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 21 21 2 |
| Unit cell lengths | 45.412, 64.071, 104.988 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.710 - 2.010 |
| R-factor | 0.20967 |
| Rwork | 0.208 |
| R-free | 0.24848 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 2.059 |
| Data reduction software | DIALS |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 20745 | 17769 |
| <I/σ(I)> | 6.15 | 1.39 |
| Completeness [%] | 85.8 | |
| Redundancy | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M HEPES pH 7.5 12 % PEG 3350 |
