5H4I

Unlinked NS2B-NS3 Protease from Zika Virus in complex with a compound fragment

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	2016-09-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 43 2 2
Unit cell lengths	42.345, 42.345, 214.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.345 - 2.004
R-factor	0.2131
Rwork	0.211
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.003
RMSD bond angle	0.561
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.000	2.060
High resolution limit [Å]	2.000	2.000
Number of reflections	135874
<I/σ(I)>	14.6	2.1
Completeness [%]	99.9	99.5
Redundancy	9.6
CC(1/2)	0.999	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	2M Ammonium sulfate, 5% 2-propanol