5ZMQ

Crystal structure of Zika NS3 protease with phenylacetyl-Lys-Lys-Arg-COOH inhibitor

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	2017-06-12
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	60.150, 60.330, 214.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.907 - 1.987
R-factor	0.175
Rwork	0.171
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.003
RMSD bond angle	0.685
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.330	2.040
High resolution limit [Å]	1.987	1.987
Rmerge	0.107	0.486
Rmeas	0.117	0.541
Rpim	0.066	0.231
Number of reflections	53862	3829
<I/σ(I)>	10.3	2.9
Completeness [%]	98.4	92.1
Redundancy	5.6	5
CC(1/2)	0.997	0.796

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