6ADY

Crystal structure of the Zika virus NS3 helicase (ADP-Mn2+ complex, form 2)

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	53.681, 68.376, 56.717
Unit cell angles	90.00, 92.95, 90.00

Refinement procedure

Resolution	34.511 - 1.900
R-factor	0.1801
Rwork	0.178
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vbc
RMSD bond length	0.006
RMSD bond angle	0.842
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.046	0.038	0.146
Rmeas	0.055	0.045	0.176
Rpim	0.030	0.024	0.097
Number of reflections	32052	3278	3149
<I/σ(I)>	14.8
Completeness [%]	99.0	98.8	98.3
Redundancy	3.4	3.5	3.3
CC(1/2)		0.995	0.971

Crystallization Conditions

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