6KK2

Crystal structure of Zika NS2B-NS3 protease with compound 2

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	2018-07-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95372
Spacegroup name	P 43 2 2
Unit cell lengths	42.413, 42.413, 215.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.400 - 2.020
Rwork	0.219
R-free	0.25600
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]	42.400	2.100
High resolution limit [Å]	2.020	2.020
Rmerge	0.196	0.593
Number of reflections	13825	1265
<I/σ(I)>	35.1	3
Completeness [%]	99.4	95.2
Redundancy	13.7	12.8
CC(1/2)	0.999	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2M Ammonium Sulfate, 0.1M Sodium acetate trihydrate 4.6, 25% PEG 4000