5L21

Crystal structure of BoNT/A receptor binding domain in complex with VHH C2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	50.100, 103.720, 64.700
Unit cell angles	90.00, 93.77, 90.00

Refinement procedure

Resolution	35.990 - 1.680
R-factor	0.1931
Rwork	0.193
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fuo
RMSD bond length	0.005
RMSD bond angle	0.961
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.990	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.041	0.414
Number of reflections	74608
<I/σ(I)>	12.8	2.3
Completeness [%]	99.5	99.7
Redundancy	2.9	2.9
CC(1/2)	0.998	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	18% polyethylene glycol 6,000; 100 mM Sodium Acetate, pH 5.0