5V38

Crystal Structure of The Receptor-binding Domain of Botulinum Neurotoxin Type HA

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	2016-03-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	77.940, 80.121, 78.380
Unit cell angles	90.00, 105.94, 90.00

Refinement procedure

Resolution	49.230 - 1.800
R-factor	0.18
Rwork	0.179
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jlv
RMSD bond length	0.007
RMSD bond angle	1.001
Data reduction software	iMOSFLM
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.230	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	83495
<I/σ(I)>	8.1	2.2
Completeness [%]	97.5	97
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100 mM sodium acetate, pH 4.2; 20% Polyethylene glyco (PEG) 3,350