7H23
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1148747945
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 | 42.795, 42.795, 216.504 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.070 - 1.492 |
R-factor | 0.2329 |
Rwork | 0.231 |
R-free | 0.26280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.030 |
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] | 72.180 | 1.520 |
High resolution limit [Å] | 1.490 | 1.490 |
Rmerge | 0.087 | 7.516 |
Rmeas | 0.089 | 7.718 |
Rpim | 0.018 | 1.736 |
Total number of observations | 844011 | 32814 |
Number of reflections | 34317 | 1684 |
<I/σ(I)> | 11.9 | 0.1 |
Completeness [%] | 99.8 | |
Redundancy | 24.6 | 19.5 |
CC(1/2) | 0.999 | 0.303 |
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) |