8AQB
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2257
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 | 2020-11-28 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 0.82656 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.366, 60.716, 82.932 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.500 - 1.280 |
R-factor | 0.1318 |
Rwork | 0.131 |
R-free | 0.15450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.006 |
RMSD bond angle | 0.926 |
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] | 41.780 | 1.360 |
High resolution limit [Å] | 1.280 | 1.280 |
Rmerge | 0.046 | 0.489 |
Number of reflections | 63654 | 10128 |
<I/σ(I)> | 21.51 | 3.66 |
Completeness [%] | 99.9 | 99.7 |
Redundancy | 8.05 | 8.18 |
CC(1/2) | 0.999 | 0.917 |
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 15% PEG2000 |