6F4E

Crystal structure of the zinc-free catalytic domain of botulinum neurotoxin X

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	2017-11-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 2 21 21
Unit cell lengths	52.258, 94.502, 113.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.400 - 2.400
R-factor	0.21689
Rwork	0.215
R-free	0.25992
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f47
RMSD bond length	0.009
RMSD bond angle	1.314
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.400	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.123	0.971
Rmeas	0.139	1.110
Rpim	0.062	0.520
Number of reflections	21016	2059
<I/σ(I)>	8.9	2.1
Completeness [%]	93.4	88.9
Redundancy	8.4	7.8
CC(1/2)	0.995	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	PEG 20000, MES pH 6.5, EDTA