6P6S
HCV NS3/4A protease domain of genotype 3a in complex with glecaprevir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 36.487, 36.487, 267.772 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.153 - 2.000 |
| R-factor | 0.2096 |
| Rwork | 0.208 |
| R-free | 0.23510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5voj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.874 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.14_3211: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.153 | 2.072 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.124 | 0.748 |
| Number of reflections | 13492 | 1255 |
| <I/σ(I)> | 13.98 | |
| Completeness [%] | 99.9 | |
| Redundancy | 11.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 0.1 M MES pH 6.5 5% (NH4)2SO4 10 mM Mg2SO4 16% PEG 3350 3 mM glecaprevir |
