5RHP

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z2856434938

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	2018-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	53.280, 69.440, 56.990
Unit cell angles	90.00, 92.33, 90.00

Refinement procedure

Resolution	44.070 - 1.610
R-factor	0.172
Rwork	0.170
R-free	0.21150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.010
RMSD bond angle	1.668
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.030	44.030	1.650
High resolution limit [Å]	1.610	7.200	1.610
Rmerge	0.053	0.021	0.861
Rmeas	0.063	0.026	1.076
Rpim	0.034	0.014	0.637
Total number of observations	171726	2008	10489
Number of reflections	53682
<I/σ(I)>	11.9	42.2	1.2
Completeness [%]	99.8	98.5	99.6
Redundancy	3.2	3.2	2.6
CC(1/2)	0.999	0.999	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298