7PFZ
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2267
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-28 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.284, 60.470, 80.823 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.080 - 1.450 |
R-factor | 0.1458 |
Rwork | 0.144 |
R-free | 0.17170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.007 |
RMSD bond angle | 0.966 |
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] | 48.420 | 1.540 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 43507 | 6861 |
<I/σ(I)> | 31.39 | 3.55 |
Completeness [%] | 99.7 | 98.8 |
Redundancy | 7.92 | 7.59 |
CC(1/2) | 1.000 | 0.947 |
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 16% PEG2000 |