4QD2

Molecular basis for disruption of E-cadherin adhesion by botulinum neurotoxin A complex

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	2012-11-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97919
Spacegroup name	P 1
Unit cell lengths	86.990, 95.730, 96.140
Unit cell angles	116.89, 96.34, 93.70

Refinement procedure

Resolution	47.730 - 2.400
R-factor	0.21
Rwork	0.208
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTRIES 4LO7 AND 3LNG
RMSD bond length	0.004
RMSD bond angle	0.714
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	2.530
High resolution limit [Å]	2.400	2.400
Completeness [%]	98.0	97.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100mM Tris (pH8.0), 6% PEG8000, 200mM potassium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K