7ZLD
Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2223
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 | 2019-12-07 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 43 2 2 |
| Unit cell lengths | 42.390, 42.390, 216.404 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.390 - 1.610 |
| R-factor | 0.1869 |
| Rwork | 0.186 |
| R-free | 0.20960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.771 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.390 | 1.710 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Number of reflections | 26714 | 4169 |
| <I/σ(I)> | 34.32 | 5.07 |
| Completeness [%] | 99.3 | |
| Redundancy | 12.7 | |
| CC(1/2) | 1.000 | 0.992 |
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 macroseeding was performed to obtain larger crystal |
