8UM3

PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z203039992

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	2022-11-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92124
Spacegroup name	P 1 21 1
Unit cell lengths	53.644, 69.588, 57.552
Unit cell angles	90.00, 92.19, 90.00

Refinement procedure

Resolution	25.010 - 1.925
R-factor	0.1928
Rwork	0.191
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (17-FEB-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.510	2.030
High resolution limit [Å]	1.925	1.930
Rmerge	0.184	1.902
Rmeas	0.199	2.051
Rpim	0.076	0.764
Total number of observations		32621
Number of reflections	32130	4613
<I/σ(I)>	7.4	1.1
Completeness [%]	100.0
Redundancy	6.8	7.1
CC(1/2)	0.996	0.420

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		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