6F0P

Botulinum neurotoxin A4 Hc domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 3
Unit cell lengths	115.888, 115.888, 115.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.950 - 1.340
R-factor	0.14425
Rwork	0.144
R-free	0.15829
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vua
RMSD bond length	0.010
RMSD bond angle	1.490
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.950	1.360
High resolution limit [Å]	1.340	1.340
Rmerge	0.091	2.306
Rpim	0.020	0.740
Number of reflections	116165	5700
<I/σ(I)>	17.5	1.1
Completeness [%]	100.0	100
Redundancy	21.7	10.5
CC(1/2)	0.999	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	10 mM Spermine tetrahydrochloride, 10 mM Spermidine trihydrochloride, 10 mM 1,4-Diaminobutane dihydrochloride, 10 mM D-L-Ornithine monohydrochloride, 0.1 M MOPSO/bis-tris pH 6.5, 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256