6WER

DENV2 NS1 in complex with neutralizing 2B7 Fab fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	I 41 2 2
Unit cell lengths	148.465, 148.465, 517.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.800 - 3.960
R-factor	0.2773
Rwork	0.276
R-free	0.31130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o6b
RMSD bond length	0.003
RMSD bond angle	0.658
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.800	4.010
High resolution limit [Å]	3.960	3.960
Rmerge	0.215	4.703
Rmeas	0.219	4.803
Rpim	0.042	0.960
Number of reflections	25742	2415
<I/σ(I)>	13.77	0.92
Completeness [%]	98.8	95.34
Redundancy	26.6	24.5
CC(1/2)	1.000	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	293	23% PEG 3350, 0.25 M MgCl2, 0.1 M sodium acetate pH 5.2