6L50
Crystal structure of Zika NS2B-NS3 protease with compound 16
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 | 2017-02-28 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.744, 59.909, 214.833 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.304 - 1.950 |
R-factor | 0.2229 |
Rwork | 0.215 |
R-free | 0.23480 |
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] | 42.304 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmeas | 0.270 | 0.695 |
Rpim | 0.099 | 0.252 |
Number of reflections | 56428 | 5506 |
<I/σ(I)> | 27.73 | 3.2 |
Completeness [%] | 98.5 | |
Redundancy | 7.4 | |
CC(1/2) | 0.977 | 0.586 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000 |