7PGC
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2191
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 | 2021-05-29 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.935, 60.149, 81.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.960 - 1.550 |
R-factor | 0.1468 |
Rwork | 0.145 |
R-free | 0.17140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gpi |
RMSD bond length | 0.007 |
RMSD bond angle | 0.933 |
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] | 48.500 | 1.640 |
High resolution limit [Å] | 1.550 | 1.550 |
Number of reflections | 35800 | 5641 |
<I/σ(I)> | 24.41 | 2.92 |
Completeness [%] | 99.4 | 98.2 |
Redundancy | 7.17 | 7.16 |
CC(1/2) | 1.000 | 0.890 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M sodium acetate 0.2 M ammonium sulfate 9 % PEG2000 |