7TIY
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-48
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-20 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 98.203, 80.465, 54.518 |
| Unit cell angles | 90.00, 116.47, 90.00 |
Refinement procedure
| Resolution | 59.360 - 1.790 |
| R-factor | 0.1683 |
| Rwork | 0.165 |
| R-free | 0.19460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jsu |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.360 | 1.670 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.117 | 1.898 |
| Number of reflections | 45585 | 2069 |
| <I/σ(I)> | 9.6 | 0.8 |
| Completeness [%] | 98.8 | 90.3 |
| Redundancy | 6.8 | 6 |
| CC(1/2) | 0.997 | 0.526 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6 | 277 | 0.1 M sodium phosphate-monobasic, 0.1 M MES, and 20% (w/v) PEG 4000 |
