8V7U

PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784

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	53.600, 69.550, 56.940
Unit cell angles	90.00, 92.13, 90.00

Refinement procedure

Resolution	56.901 - 1.820
R-factor	0.1872
Rwork	0.186
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.626
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.901	1.885
High resolution limit [Å]	1.820	1.820
Number of reflections	36759	6540
<I/σ(I)>	9.6
Completeness [%]	97.8
Redundancy	1.8
CC(1/2)	0.997	0.346

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	11.5% PEG 1000 11.5% PEG 3350 11.5% MPD 0.09 M NPS 0.1 M MES-imidazole pH 6.7