6KK5

Crystal structure of Zika NS2B-NS3 protease with compound 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-23
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.97924
Spacegroup name	P 43 2 2
Unit cell lengths	42.528, 42.528, 215.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.528 - 2.030
Rwork	0.198
R-free	0.23100
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]	42.528	2.100
High resolution limit [Å]	2.030	2.030
Rmerge	0.091	1.370
Number of reflections	13722	1317
<I/σ(I)>	18.5
Completeness [%]	99.8	99.5
Redundancy	12.4	12.7
CC(1/2)	1.000	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6