6L4Z

Crystal structure of Zika NS2B-NS3 protease with compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-28
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	59.549, 59.525, 214.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.760 - 1.900
R-factor	0.1912
Rwork	0.180
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.760	1.968
High resolution limit [Å]	1.900	1.900
Number of reflections	61183	6015
<I/σ(I)>	14.09	1.69
Completeness [%]	99.3
Redundancy	1.1
CC(1/2)	0.812	0.270

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000