6JPW

Crystal structure of Zika NS2B-NS3 protease with compound 1C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	60.107, 60.473, 215.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.261 - 1.951
R-factor	0.1701
Rwork	0.169
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.007
RMSD bond angle	0.952
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.261	2.020
High resolution limit [Å]	1.951	1.951
Number of reflections	57894	5412
<I/σ(I)>	15.69
Completeness [%]	99.4
Redundancy	2

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% Peg 4000