5RHK

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z87615031

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	2018-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	53.780, 68.305, 57.163
Unit cell angles	90.00, 92.58, 90.00

Refinement procedure

Resolution	57.110 - 1.520
R-factor	0.1743
Rwork	0.173
R-free	0.20650
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.012
RMSD bond angle	1.780
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]	68.300	68.300	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.076	0.020	0.828
Rmeas	0.092	0.024	1.063
Rpim	0.050	0.013	0.657
Total number of observations	192427	2437	10057
Number of reflections	62756
<I/σ(I)>	8.8	30	1.2
Completeness [%]	98.7	99.9	93.6
Redundancy	3.1	3.2	2.3
CC(1/2)	0.997	0.999	0.364

Crystallization Conditions

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