6ADX

Crystal structure of the Zika virus NS3 helicase (ADP-Mn2+ complex, form 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	53.750, 68.658, 56.929
Unit cell angles	90.00, 92.50, 90.00

Refinement procedure

Resolution	29.390 - 1.752
R-factor	0.1805
Rwork	0.179
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vbc
RMSD bond length	0.006
RMSD bond angle	0.855
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.048	0.032	0.231
Rmeas	0.057	0.038	0.273
Rpim	0.031	0.020	0.144
Number of reflections	41025	4136	4079
<I/σ(I)>	13.1
Completeness [%]	98.8	97.4	98.5
Redundancy	3.5	3.4	3.5
CC(1/2)		0.997	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	PEG3350, lithium sulfate