6BIB
1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-10-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.873, 67.191, 126.576 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.069 - 1.950 |
| R-factor | 0.1875 |
| Rwork | 0.185 |
| R-free | 0.23990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5t6d |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.162 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.15) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.070 | 46.070 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.940 | 1.950 |
| Rmerge | 0.160 | 0.057 | 0.873 |
| Total number of observations | 1778 | 11016 | |
| Number of reflections | 24414 | 317 | 1711 |
| <I/σ(I)> | 9.1 | 23.6 | 2.5 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 6.5 | 5.6 | 6.4 |
| CC(1/2) | 0.996 | 0.997 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 25% w/v PEG3350, 0.1 M HEPES |
