6KK2
Crystal structure of Zika NS2B-NS3 protease with compound 2
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 | 2018-07-02 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95372 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 42.413, 42.413, 215.689 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.400 - 2.020 |
Rwork | 0.219 |
R-free | 0.25600 |
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] | 42.400 | 2.100 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmerge | 0.196 | 0.593 |
Number of reflections | 13825 | 1265 |
<I/σ(I)> | 35.1 | 3 |
Completeness [%] | 99.4 | 95.2 |
Redundancy | 13.7 | 12.8 |
CC(1/2) | 0.999 | 0.960 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 0.2M Ammonium Sulfate, 0.1M Sodium acetate trihydrate 4.6, 25% PEG 4000 |