8HUU
Crystal structure of HCoV-NL63 main protease with S217622
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 | 2022-08-23 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.866, 81.803, 64.108 |
| Unit cell angles | 90.00, 108.49, 90.00 |
Refinement procedure
| Resolution | 33.940 - 1.710 |
| R-factor | 0.189608120753 |
| Rwork | 0.188 |
| R-free | 0.21725 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.822 |
| 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] | 33.940 | 1.810 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Rmerge | 0.046 | 0.388 |
| Number of reflections | 64827 | 8644 |
| <I/σ(I)> | 18.8 | |
| Completeness [%] | 98.1 | |
| Redundancy | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Sodium citrate tribasic dihydrate pH 5.0, 30% v/v Jeffamine ED-2001 pH 7.0 |
