6F0O

Botulinum neurotoxin A3 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	2016-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	39.757, 96.474, 110.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.810 - 1.600
R-factor	0.18045
Rwork	0.179
R-free	0.21444
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vua
RMSD bond length	0.016
RMSD bond angle	1.819
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]	96.470	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.126	1.352
Rpim	0.036	0.639
Number of reflections	55445	2169
<I/σ(I)>	10.3	1.9
Completeness [%]	96.9	79.6
Redundancy	12.9	11.6
CC(1/2)	0.997	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M MIB pH 4.0, 25% w/v PEG 1500