6P6Q
HCV NS3/4A protease domain of genotype 1a3a chimera in complex with grazoprevir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.750, 58.968, 65.891 |
| Unit cell angles | 90.00, 100.27, 90.00 |
Refinement procedure
| Resolution | 48.954 - 3.500 |
| R-factor | 0.2222 |
| Rwork | 0.220 |
| R-free | 0.25830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5voj |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.715 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.954 | 3.625 |
| High resolution limit [Å] | 3.500 | 3.500 |
| Rmerge | 0.082 | 0.138 |
| Number of reflections | 9272 | 475 |
| <I/σ(I)> | 7.18 | |
| Completeness [%] | 99.9 | |
| Redundancy | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 0.1 M MES pH 6.5 5 % (NH4)2SO4 24 % PEG 3350 3 mM grazoprevir |
