7PG1
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2221
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-30 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 42.517, 42.517, 215.518 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.590 - 1.950 |
R-factor | 0.1878 |
Rwork | 0.185 |
R-free | 0.23790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.009 |
RMSD bond angle | 0.991 |
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] | 43.100 | 2.070 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 15399 | 2415 |
<I/σ(I)> | 29.03 | 4.84 |
Completeness [%] | 100.0 | 100 |
Redundancy | 14.29 | 13.6 |
CC(1/2) | 1.000 | 0.982 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 0.1 M sodium acetate 0.2 M ammonium sulfate 17% PEG2000 |