5ZMS

Crystal structure of Zika NS3 protease in complex with 4-guanidinomethyl-phenylacetyl-Lys-Lys-Arg-H

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	2016-09-01
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	60.330, 60.350, 214.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.416 - 1.800
R-factor	0.2112
Rwork	0.204
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.003
RMSD bond angle	0.660
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.420	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.044	1.159
Rmeas	0.117
Rpim	0.053	0.635
Number of reflections	73611	10600
<I/σ(I)>	8.8	1.1
Completeness [%]	99.8	100
Redundancy	4.7	4.1
CC(1/2)	0.997	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293.15	2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6