6W5J
1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d
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 | 2018-10-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.469, 34.986, 111.473 |
| Unit cell angles | 90.00, 97.60, 90.00 |
Refinement procedure
| Resolution | 33.877 - 1.850 |
| R-factor | 0.2006 |
| Rwork | 0.198 |
| R-free | 0.24560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ur9 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (dev_3342) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.140 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.047 | 0.669 |
| Total number of observations | 80346 | 5061 |
| Number of reflections | 24664 | 1513 |
| <I/σ(I)> | 12.5 | 1.8 |
| Completeness [%] | 99.1 | 99.8 |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.999 | 0.615 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 25% w/v PEG3350, 0.1M Tris, 200 mM Trimethylamine N-oxide dihydrate |
