6UHT

Crystal structure of BoNT/B receptor-binding domain in complex with VHH JLI-G10

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	2015-10-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 63
Unit cell lengths	223.147, 223.147, 58.491
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	96.625 - 2.200
R-factor	0.195082532664
Rwork	0.194
R-free	0.21102
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nm1
RMSD bond length	0.008
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	111.570	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.096	0.722
Rpim	0.076	0.565
Number of reflections	84263	4520
<I/σ(I)>	10.2
Completeness [%]	99.2
Redundancy	4.9
CC(1/2)	0.994	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	15 % PEG 20000 and 0.1 M MES pH 6.5