5ZOB

Crystal structure of Zika NS3 protease with 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide

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	2016-09-03
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	60.417, 60.417, 214.873
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.721 - 2.000
R-factor	0.2585
Rwork	0.257
R-free	0.27910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.002
RMSD bond angle	0.682
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.970	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.072	0.773
Rmeas	0.080	0.862
Rpim	0.034	0.376
Number of reflections	87405	4443
<I/σ(I)>	9.3	1.7
Completeness [%]	99.7	99.9
Redundancy	5.5	5.1
CC(1/2)	0.990	0.900

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