7H2N
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z228587394
This is a non-PDB format compatible entry.
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 | 2023-04-21 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 42.576, 42.576, 216.907 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.410 - 1.730 |
R-factor | 0.2272 |
Rwork | 0.226 |
R-free | 0.25960 |
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] | 217.180 | 1.760 |
High resolution limit [Å] | 1.730 | 1.730 |
Rmerge | 0.115 | 5.966 |
Rmeas | 0.118 | 6.085 |
Rpim | 0.023 | 1.193 |
Total number of observations | 563219 | 30053 |
Number of reflections | 22135 | 1173 |
<I/σ(I)> | 13.2 | 0.3 |
Completeness [%] | 99.9 | |
Redundancy | 25.4 | 25.6 |
CC(1/2) | 0.999 | 0.356 |
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) |