6Y3B
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2110
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 | 2019-04-12 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.626, 60.493, 83.139 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.910 - 1.590 |
R-factor | 0.1631 |
Rwork | 0.162 |
R-free | 0.18830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.007 |
RMSD bond angle | 0.934 |
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] | 48.910 | 1.690 |
High resolution limit [Å] | 1.589 | 1.589 |
Rmerge | 0.043 | 0.484 |
Rmeas | 0.047 | 0.529 |
Rpim | 0.019 | |
Number of reflections | 33699 | 5381 |
<I/σ(I)> | 21.16 | 3.1 |
Completeness [%] | 99.8 | 99.7 |
Redundancy | 5.9 | |
CC(1/2) | 0.999 | 0.895 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 0.1 M sodium acetate 2.0 M ammonium sulfate |