7PFQ
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2247
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 | 2020-10-17 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.366, 60.774, 83.424 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.350 - 1.450 |
R-factor | 0.1353 |
Rwork | 0.134 |
R-free | 0.15380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.007 |
RMSD bond angle | 0.994 |
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] | 49.120 | 1.540 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 41430 | 6529 |
<I/σ(I)> | 22.62 | 3.2 |
Completeness [%] | 99.3 | 98.3 |
Redundancy | 7.27 | 7.38 |
CC(1/2) | 0.999 | 0.908 |
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 15% PEG2000 |