9DA7
Human norovirus GII.4 Houston protease in complex with rupintrivir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97936 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 56.569, 56.569, 95.064 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.990 - 2.500 |
| R-factor | 0.2536 |
| Rwork | 0.252 |
| R-free | 0.29150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.050 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21rc1_5156) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.990 | 3.150 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.108 | |
| Rmeas | 0.113 | |
| Rpim | 0.032 | |
| Number of reflections | 12340 | 6035 |
| <I/σ(I)> | 7.05 | 1.34 |
| Completeness [%] | 99.5 | 99.78 |
| Redundancy | 12.4 | 12.5 |
| CC(1/2) | 0.998 | 0.972 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | 0.1 M BIS-TRIS pH 5.5, 2.0 M Ammonium sulfate |
