7ZQ1
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2205
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-09 |
| Detector | DECTRIS PILATUS3 S 2M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.982, 60.436, 81.351 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.740 - 1.520 |
| R-factor | 0.1344 |
| Rwork | 0.133 |
| R-free | 0.16310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.919 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.510 | 1.610 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Number of reflections | 37884 | 6002 |
| <I/σ(I)> | 24.2 | 3.27 |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 6.52 | 6.52 |
| CC(1/2) | 0.999 | 0.932 |
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 20 % PEG2000 macroseeding was performed to obtain larger crystal |
