6KK6

Crystal structure of Zika NS2B-NS3 protease with compound 16

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	48.570, 60.651, 83.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.000 - 1.740
Rwork	0.172
R-free	0.18100
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]	42.000	1.800
High resolution limit [Å]	1.740	1.740
Rmerge	0.073	0.912
Number of reflections	25997	2478
<I/σ(I)>	21.6
Completeness [%]	99.6	96.2
Redundancy	11.2	11
CC(1/2)	1.000	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	2M Ammonium Sulfate, 5% Propanol