5RHS

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z274555794

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	53.474, 68.861, 57.089
Unit cell angles	90.00, 92.42, 90.00

Refinement procedure

Resolution	53.480 - 1.530
R-factor	0.1685
Rwork	0.167
R-free	0.20940
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.011
RMSD bond angle	1.720
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]	53.430	53.430	1.620
High resolution limit [Å]	1.530	4.850	1.530
Rmerge	0.048	0.019	0.889
Rmeas	0.057	0.022	1.122
Rpim	0.031	0.012	0.675
Total number of observations	193379	6788	20901
Number of reflections	61628
<I/σ(I)>	12.3	49.2	0.9
Completeness [%]	99.3	99.8	96.4
Redundancy	3.1	3.3	2.4
CC(1/2)	0.999	0.999	0.431

Crystallization Conditions

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