6KK4

Crystal structure of Zika NS2B-NS3 protease with compound 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	48.828, 60.432, 83.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.600 - 1.740
Rwork	0.162
R-free	0.18360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.600	1.800
High resolution limit [Å]	1.740	1.740
Rmerge	0.044	0.336
Number of reflections	25939	2483
<I/σ(I)>	36
Completeness [%]	99.7	97.4
Redundancy	11.2	11
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000