5VMR

Receptor binding domain of BoNT/B in complex with mini-protein binder Bot.2110.4

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	PIXEL
Collection date	2017-04-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P 1 21 1
Unit cell lengths	38.698, 246.477, 64.364
Unit cell angles	90.00, 102.90, 90.00

Refinement procedure

Resolution	19.969 - 1.950
R-factor	0.1827
Rwork	0.181
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vid
RMSD bond length	0.008
RMSD bond angle	1.111
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]	19.970	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.058	0.372
Number of reflections	84657	4433
<I/σ(I)>	7.7	2.2
Completeness [%]	99.6	99.5
Redundancy	3.5	3.5
CC(1/2)		0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M Magnesium acetate, 0.1 M Sodium acetate pH 5.0, 10 % PEG8000