5MK6

Crystal structure of the receptor-binding domain of botulinum neurotoxin A1 (crystal form 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	39.770, 107.320, 107.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.048 - 1.450
R-factor	0.1776
Rwork	0.176
R-free	0.22110
RMSD bond length	0.002
RMSD bond angle	0.442
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.050	4.480
High resolution limit [Å]	1.450	1.450
Number of reflections	78738
<I/σ(I)>	6.9	1.1
Completeness [%]	95.9	95.1
Redundancy	3.3	2.7
CC(1/2)	0.997	0.357

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	289.15	0.1 M MIB, 25% w/v PEG 1500