7DOC

Crystal structure of Zika NS2B-NS3 protease with compound 5

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	2020-03-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	59.154, 59.614, 215.073
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.630 - 1.904
Rwork	0.209
R-free	0.22860
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]	45.630	1.972
High resolution limit [Å]	1.904	1.904
Rmerge	0.131	0.812
Rmeas	0.137	0.846
Rpim	0.037	0.234
Number of reflections	60261	5640
<I/σ(I)>	12.2
Completeness [%]	99.4	94.08
Redundancy	13.2	12.7
CC(1/2)	0.997	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 30% Peg 2000