7OC2
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-28 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.081, 60.394, 82.265 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.130 - 1.500 |
| R-factor | 0.1398 |
| Rwork | 0.139 |
| R-free | 0.15460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.927 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.680 | 1.590 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 39542 | 6236 |
| <I/σ(I)> | 23.1 | 3.1 |
| Completeness [%] | 98.7 | 97.6 |
| Redundancy | 7.97 | 8.07 |
| CC(1/2) | 1.000 | 0.923 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 0.1 M sodium acetate 0.2 M ammonium sulfate 19 % PEG2000 |
