6F47

Crystal structure of the catalytic domain of botulinum neurotoxin X

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	58.340, 86.732, 93.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.450 - 1.350
R-factor	0.14458
Rwork	0.143
R-free	0.17617
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1epw
RMSD bond length	0.009
RMSD bond angle	1.353
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.450	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.083	0.981
Rmeas	0.098	1.230
Rpim	0.053	0.738
Number of reflections	98954	3303
<I/σ(I)>	9.2	1
Completeness [%]	99.8	64.8
Redundancy	6.3	3.9
CC(1/2)	0.997	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	294	PEG1500, MMT