5TPB

Binding domain of BoNT/A complexed with ganglioside variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-15
Detector	PSI PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	65.515, 104.330, 69.406
Unit cell angles	90.00, 115.97, 90.00

Refinement procedure

Resolution	39.050 - 2.600
R-factor	0.223
Rwork	0.222
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.210
Data scaling software	SCALA (0.2.17)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.050	39.050	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.116	0.048	0.577
Rmeas	0.138	0.058	0.694
Rpim	0.075	0.032	0.381
Total number of observations	86881	2038	10122
Number of reflections	25875
<I/σ(I)>	6.2	14.6	1.7
Completeness [%]	99.8	98.6	99.7
Redundancy	3.4	3.2	3.2
CC(1/2)	0.991	0.995	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% PEG3350, 0.2 M potassium thiocyanate, 0.1 M BisTris propane pH 6.5