7DOC
Crystal structure of Zika NS2B-NS3 protease with compound 5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-03-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95373 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.154, 59.614, 215.073 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.630 - 1.904 |
Rwork | 0.209 |
R-free | 0.22860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.630 | 1.972 |
High resolution limit [Å] | 1.904 | 1.904 |
Rmerge | 0.131 | 0.812 |
Rmeas | 0.137 | 0.846 |
Rpim | 0.037 | 0.234 |
Number of reflections | 60261 | 5640 |
<I/σ(I)> | 12.2 | |
Completeness [%] | 99.4 | 94.08 |
Redundancy | 13.2 | 12.7 |
CC(1/2) | 0.997 | 0.925 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000 |