6L50

Crystal structure of Zika NS2B-NS3 protease with compound 16

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	59.744, 59.909, 214.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.304 - 1.950
R-factor	0.2229
Rwork	0.215
R-free	0.23480
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]	42.304	2.020
High resolution limit [Å]	1.950	1.950
Rmeas	0.270	0.695
Rpim	0.099	0.252
Number of reflections	56428	5506
<I/σ(I)>	27.73	3.2
Completeness [%]	98.5
Redundancy	7.4
CC(1/2)	0.977	0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000