6KK3

Crystal structure of Zika NS2B-NS3 protease with compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-15
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 43 2 2
Unit cell lengths	42.580, 42.580, 215.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.815 - 2.050
Rwork	0.189
R-free	0.21730
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]	53.815	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.155	1.436
Number of reflections	13375	1289
<I/σ(I)>	10.6
Completeness [%]	99.9	100
Redundancy	12	12.4
CC(1/2)	1.000	0.720

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, 30% Peg 2000