8ZCC
Crystal structure of HCoV-NL63 main protease with X77
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.978951 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.852, 82.235, 64.136 |
| Unit cell angles | 90.00, 108.42, 90.00 |
Refinement procedure
| Resolution | 37.130 - 1.550 |
| R-factor | 0.193663496262 |
| Rwork | 0.193 |
| R-free | 0.21357 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.859 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.490 | 1.630 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.118 | 1.430 |
| Number of reflections | 89859 | 13113 |
| <I/σ(I)> | 7.4 | |
| Completeness [%] | 99.5 | |
| Redundancy | 5 |
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 |
