8AQK
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2258
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 | 2020-10-17 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.264, 60.694, 83.044 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.400 - 1.200 |
R-factor | 0.1365 |
Rwork | 0.136 |
R-free | 0.14690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.006 |
RMSD bond angle | 0.938 |
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] | 41.728 | 1.270 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.034 | 0.477 |
Number of reflections | 76969 | 12272 |
<I/σ(I)> | 26.9 | 3.57 |
Completeness [%] | 99.9 | 99.5 |
Redundancy | 8.57 | 8.22 |
CC(1/2) | 1.000 | 0.940 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 0.1 M sodium acetate pH 4.6 0.2 M ammonium sulfate 17% PEG2000 |