7ZQF
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2206
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 | 2019-07-12 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.918, 60.253, 82.385 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.060 - 1.680 |
R-factor | 0.1319 |
Rwork | 0.130 |
R-free | 0.16640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.008 |
RMSD bond angle | 0.932 |
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] | 48.630 | 1.780 |
High resolution limit [Å] | 1.680 | 1.680 |
Number of reflections | 28057 | 4437 |
<I/σ(I)> | 26.74 | 5.17 |
Completeness [%] | 98.4 | 98 |
Redundancy | 13.23 | |
CC(1/2) | 0.999 | 0.958 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 0.1 M sodium acetate 1.8 M ammonium sulfate |