8V7R

PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56772132

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	53.970, 68.680, 57.150
Unit cell angles	90.00, 92.42, 90.00

Refinement procedure

Resolution	53.980 - 1.410
R-factor	0.17022
Rwork	0.168
R-free	0.20624
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.120
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.980	1.460
High resolution limit [Å]	1.410	1.410
Number of reflections	79378	12195
<I/σ(I)>	13.29
Completeness [%]	98.9
Redundancy	1.8
CC(1/2)	0.999	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	11.5% PEG 1000 11.5% PEG 3350 11.5% MPD 0.09 M NPS 0.1 M MES-imidazole pH 6.7