9JGU
Crystal structure of HCoV-NL63 main protease with Ibuzatrelvir
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 | 2024-03-13 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.192, 82.411, 63.970 |
| Unit cell angles | 90.00, 108.94, 90.00 |
Refinement procedure
| Resolution | 33.920 - 1.920 |
| R-factor | 0.169043064044 |
| Rwork | 0.167 |
| R-free | 0.20504 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8huu |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.858 |
| Data reduction software | X-GEN |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.190 | 1.970 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.086 | 0.229 |
| Number of reflections | 46943 | 3101 |
| <I/σ(I)> | 12.1 | |
| Completeness [%] | 99.0 | |
| Redundancy | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M Sodium citrate tribasic dihydrate pH 5.0, 30% v/v Jeffamine ED-2001 pH 7.0 |
