6UC6

Crystal structure of BoNT/B receptor-binding domain in complex with VHH JLI-H11

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	2016-07-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	71.210, 73.276, 76.367
Unit cell angles	87.83, 65.75, 66.55

Refinement procedure

Resolution	37.480 - 2.320
R-factor	0.172791002619
Rwork	0.170
R-free	0.22226
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nm1
RMSD bond length	0.008
RMSD bond angle	1.018
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.580	2.390
High resolution limit [Å]	2.320	2.320
Rmerge		0.484
Rpim		0.484
Number of reflections	54491	4465
<I/σ(I)>	13.9
Completeness [%]	98.6
Redundancy	3.9
CC(1/2)	0.997	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M KCl, 15 % PEG 5000 MME, 0.1 M MES