5YOF
Crystal structure of zika virus NS3 protease in complex with a dipeptide inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-03-28 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1.0004 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 42.919, 42.919, 215.615 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.919 - 1.510 |
R-factor | 0.1885 |
Rwork | 0.188 |
R-free | 0.20160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.006 |
RMSD bond angle | 0.796 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.920 | 1.540 |
High resolution limit [Å] | 1.510 | 1.510 |
Rmerge | 0.067 | |
Rpim | 0.025 | 0.942 |
Number of reflections | 33148 | 1611 |
<I/σ(I)> | 14.6 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 14.1 | 12 |
CC(1/2) | 0.997 | 0.931 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291.15 | 0.2M Ammonium sulfate, 0.1M Sodium acetate trihydrate pH 4.6, 25% PEG4000 |