6WEQ

DENV1 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	2019-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	67.446, 329.709, 86.717
Unit cell angles	90.00, 90.78, 90.00

Refinement procedure

Resolution	48.170 - 3.200
R-factor	0.2097
Rwork	0.207
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o6b
RMSD bond length	0.011
RMSD bond angle	1.245
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]	48.170	3.314
High resolution limit [Å]	3.200	3.200
Rmerge	0.300	1.661
Rmeas	0.325	1.795
Rpim	0.122	0.678
Number of reflections	62008	6154
<I/σ(I)>	5.91	0.87
Completeness [%]	99.7	99.97
Redundancy	7.1	6.9
CC(1/2)	0.992	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	22% PEG 3350, 0.2 M trisodium citrate