5RHU

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1703168683

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	53.630, 68.700, 56.960
Unit cell angles	90.00, 92.45, 90.00

Refinement procedure

Resolution	56.910 - 1.610
R-factor	0.1734
Rwork	0.171
R-free	0.21530
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.011
RMSD bond angle	1.674
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]	56.910	56.910	1.650
High resolution limit [Å]	1.610	7.200	1.610
Rmerge	0.076	0.020	0.865
Rmeas	0.092	0.024	1.084
Rpim	0.051	0.014	0.646
Total number of observations	166698	2008	10281
Number of reflections	53277
<I/σ(I)>	10.6	41.2	1.1
Completeness [%]	99.5	98.2	99.6
Redundancy	3.1	3.2	2.6
CC(1/2)	0.998	0.999	0.417

Crystallization Conditions

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