6UL4

Crystal structure of BoNT/B receptor-binding domain in complex with VHH JLO-G11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	56.299, 267.905, 144.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.379 - 3.184
R-factor	0.206496836949
Rwork	0.204
R-free	0.25819
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nm1
RMSD bond length	0.004
RMSD bond angle	0.810
Data reduction software	XDS (1.9_1692)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	144.690	3.400
High resolution limit [Å]	3.180	3.180
Rmerge	0.153
Rpim	0.138	1.682
Number of reflections	18645	3299
<I/σ(I)>	8.5
Completeness [%]	99.0
Redundancy	3.6
CC(1/2)	0.990	0.376

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	20 % Ethanol, 0.1 M Tris