7H2A
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269220427
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 | 2023-03-22 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 42.605, 42.605, 217.312 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.090 - 1.709 |
R-factor | 0.2362 |
Rwork | 0.234 |
R-free | 0.27660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.980 |
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] | 108.630 | 1.740 |
High resolution limit [Å] | 1.710 | 1.710 |
Rmerge | 0.135 | |
Rmeas | 0.138 | 11.253 |
Rpim | 0.028 | 2.211 |
Total number of observations | 579941 | 30326 |
Number of reflections | 22966 | 1177 |
<I/σ(I)> | 9.6 | 0.2 |
Completeness [%] | 99.9 | |
Redundancy | 25.3 | 25.8 |
CC(1/2) | 0.999 | 0.286 |
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) |