6S0J

Structure of Zika virus NS3 helicase in complex with ADP-MgF3(H2O)-

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	52.943, 69.604, 57.751
Unit cell angles	90.00, 94.40, 90.00

Refinement procedure

Resolution	57.650 - 1.500
R-factor	0.1472
Rwork	0.145
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jlq
RMSD bond length	0.010
RMSD bond angle	1.586
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.600	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.044	0.988
Rmeas	0.054	1.211
Rpim	0.031	0.691
Total number of observations	194771
Number of reflections	66685	3292
<I/σ(I)>	10.1	1.2
Completeness [%]	99.7	99
Redundancy	2.9	2.9
CC(1/2)	0.998	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	15% PEG3350, 0.16 M sodium citrate and 9% ethylene glycol