7EO7
Crystal structure of HCoV-NL63 3C-like protease in complex with an inhibitor Shikonin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-02-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.282, 82.892, 64.097 |
| Unit cell angles | 90.00, 108.36, 90.00 |
Refinement procedure
| Resolution | 51.641 - 2.249 |
| R-factor | 0.179115181175 |
| Rwork | 0.177 |
| R-free | 0.23215 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7e6l |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.852 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.641 | 2.310 |
| High resolution limit [Å] | 2.249 | 2.250 |
| Rmerge | 0.067 | 0.182 |
| Number of reflections | 29768 | 2086 |
| <I/σ(I)> | 16.1 | |
| Completeness [%] | 99.4 | |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M sodium citrate tribasic dihydrate, 16% w/v Polyethylene glycol 3350, pH5.0 |
