5LR0

Binding domain of Botulinum Neurotoxin DC in complex with SialylT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98405
Spacegroup name	P 41 21 2
Unit cell lengths	109.699, 109.699, 210.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.640 - 2.590
R-factor	0.2086
Rwork	0.207
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4isq
RMSD bond length	0.006
RMSD bond angle	1.175
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.640	48.640	2.690
High resolution limit [Å]	2.590	9.320	2.590
Rmerge	0.239	0.053	1.437
Number of reflections	40710
<I/σ(I)>	13.2
Completeness [%]	99.2	99.4	92.6
Redundancy	14.5	13.5	13.1
CC(1/2)	0.996	0.998	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2 M Ammonium Nitrate, 20% PEG 3350