7O55
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2231
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 43 2 2 |
Unit cell lengths | 42.687, 42.687, 215.766 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.120 - 1.950 |
R-factor | 0.1911 |
Rwork | 0.189 |
R-free | 0.23420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.008 |
RMSD bond angle | 0.972 |
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] | 43.150 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 15592 | 2322 |
<I/σ(I)> | 23.02 | 4.19 |
Completeness [%] | 99.7 | |
Redundancy | 13.58 | |
CC(1/2) | 0.999 | 0.991 |
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 |