5VID

Receptor binding domain of BoNT/B in complex with mini-protein binder Bot.0671.2

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	2016-08-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979180
Spacegroup name	P 1 21 1
Unit cell lengths	140.887, 87.314, 148.455
Unit cell angles	90.00, 114.53, 90.00

Refinement procedure

Resolution	67.529 - 2.750
R-factor	0.2194
Rwork	0.219
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nm1
RMSD bond length	0.010
RMSD bond angle	1.267
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.310	2.800
High resolution limit [Å]	2.750	2.750
Rmerge	0.143	0.803
Number of reflections	85598	4495
<I/σ(I)>	8.1	2
Completeness [%]	100.0	100
Redundancy	3.8	3.8
CC(1/2)		0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	100 mM Tris, pH 8.0, 25 % PEG 400