7H29
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269184613
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 | 42.780, 42.780, 217.389 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.350 - 1.770 |
R-factor | 0.2434 |
Rwork | 0.241 |
R-free | 0.28670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (14-JUN-2023)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.450 | 1.800 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmerge | 0.143 | 3.775 |
Rmeas | 0.146 | 3.856 |
Rpim | 0.029 | 0.781 |
Total number of observations | 529089 | 26269 |
Number of reflections | 20905 | 1093 |
<I/σ(I)> | 8.1 | 0.3 |
Completeness [%] | 99.7 | |
Redundancy | 25.3 | 24 |
CC(1/2) | 0.998 | 0.341 |
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) |