5DG6
2.35A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (21-mer) 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 | 2015-02-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.686, 67.113, 127.471 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.900 - 2.350 |
| R-factor | 0.212 |
| Rwork | 0.209 |
| R-free | 0.27800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ur9 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.918 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.4) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.490 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.151 | 0.868 |
| Number of reflections | 14146 | |
| <I/σ(I)> | 9.9 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.5 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 30% (w/v) PEG 2000 MME, 150 mM potassium bromide |
