5YOF

Crystal structure of zika virus NS3 protease in complex with a dipeptide 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	2017-03-28
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0004
Spacegroup name	P 43 2 2
Unit cell lengths	42.919, 42.919, 215.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.919 - 1.510
R-factor	0.1885
Rwork	0.188
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.006
RMSD bond angle	0.796
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.920	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.067
Rpim	0.025	0.942
Number of reflections	33148	1611
<I/σ(I)>	14.6
Completeness [%]	100.0	100
Redundancy	14.1	12
CC(1/2)	0.997	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291.15	0.2M Ammonium sulfate, 0.1M Sodium acetate trihydrate pH 4.6, 25% PEG4000