6G8U

Crystal structure of the light chain of botulinum neurotoxin X (residues 2-427)

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	2018-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000041
Spacegroup name	P 21 21 21
Unit cell lengths	58.600, 86.950, 93.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.110 - 1.308
R-factor	0.1503
Rwork	0.149
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qiz
RMSD bond length	0.007
RMSD bond angle	0.949
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.110	1.355
High resolution limit [Å]	1.308	1.308
Rmerge	0.073	2.878
Rmeas	0.076	2.996
Rpim	0.021	0.824
Number of reflections	115320	11237
<I/σ(I)>	18.36	0.9
Completeness [%]	99.8	98.24
Redundancy	13.1	13
CC(1/2)	1.000	0.493

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M HEPES 10% w/v PEG 8000 8% v/v Ethylene glycol pH 7.5