7ZTM
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2128
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 | 2020-06-27 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.622, 60.563, 80.883 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.310 - 1.450 |
R-factor | 0.1491 |
Rwork | 0.148 |
R-free | 0.17480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.007 |
RMSD bond angle | 0.961 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.480 | 1.540 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 43944 | 6984 |
<I/σ(I)> | 21.59 | 3.4 |
Completeness [%] | 99.9 | 99.7 |
Redundancy | 7.25 | 7.12 |
CC(1/2) | 0.999 | 0.929 |
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 18 % PEG2000 |