7H1T
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z362020366
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-23 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 42.675, 42.675, 216.829 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.370 - 1.419 |
R-factor | 0.2201 |
Rwork | 0.218 |
R-free | 0.25260 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.080 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (26-JUL-2023)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 108.390 | 1.440 |
High resolution limit [Å] | 1.420 | 1.420 |
Rmerge | 0.080 | 8.176 |
Rmeas | 0.081 | 8.431 |
Rpim | 0.017 | 2.022 |
Total number of observations | 939001 | 31806 |
Number of reflections | 39504 | 1868 |
<I/σ(I)> | 14 | 0.1 |
Completeness [%] | 99.9 | |
Redundancy | 23.8 | 17 |
CC(1/2) | 0.996 | 0.285 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.8 | 298 | 30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8) |