7DVL

Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Subtype A3

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	2019-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	66.250, 97.420, 141.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.710 - 2.006
R-factor	0.2063
Rwork	0.205
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xtg
RMSD bond length	0.003
RMSD bond angle	0.639
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.724	2.078
High resolution limit [Å]	2.006	2.006
Rmerge	0.143	1.047
Rmeas	0.150	1.098
Rpim	0.046	0.325
Number of reflections	61562	6025
<I/σ(I)>	13.26	1.99
Completeness [%]	96.6	98.58
Redundancy	10.8	10.9
CC(1/2)	0.998	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M proline, 0.1 M HEPES pH 7.5, 10 %w/v PEG 3350