7GA1
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with POB0128
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 | 2022-12-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.115, 70.072, 57.228 |
Unit cell angles | 90.00, 92.52, 90.00 |
Refinement procedure
Resolution | 57.170 - 2.093 |
R-factor | 0.2061 |
Rwork | 0.204 |
R-free | 0.25030 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5rhy |
RMSD bond length | 0.008 |
RMSD bond angle | 0.910 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (17-FEB-2023)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 70.120 | 70.120 | 2.150 |
High resolution limit [Å] | 2.090 | 8.880 | 2.090 |
Rmerge | 0.165 | 0.053 | 2.187 |
Rmeas | 0.179 | 0.058 | 2.366 |
Rpim | 0.068 | 0.024 | 0.895 |
Total number of observations | 171341 | 2072 | 12058 |
Number of reflections | 25007 | 353 | 1739 |
<I/σ(I)> | 8 | 36.4 | 0.6 |
Completeness [%] | 98.6 | 99.8 | 83.1 |
Redundancy | 6.9 | 5.9 | 6.9 |
CC(1/2) | 0.994 | 0.997 | 0.219 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.12 M NPS Mix (0.3 M Sodium phosphate dibasic dihydrate, 0.3 M Ammonium sulphate and 0.3 M Sodium nitrate - Molecular Dimensions), 0.1 M MES/Imidazole pH 6.5 (Molecular Dimensions) and 33% Precipitant Mix 4 (11% MPD, 11% PEG 1,000 e 11% PEG 3,350 |