5VGV

Structure of the C. botulinum neurotoxin serotype A with Cu bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.36994
Spacegroup name	P 1 21 1
Unit cell lengths	49.626, 66.599, 65.548
Unit cell angles	90.00, 98.99, 90.00

Refinement procedure

Resolution	31.965 - 2.600
R-factor	0.2055
Rwork	0.200
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bok
RMSD bond length	0.003
RMSD bond angle	1.057
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.965	2.693
High resolution limit [Å]	2.600	2.600
Rmerge	0.166	0.354
Number of reflections	12795	1221
<I/σ(I)>	12.32	3.92
Completeness [%]	97.0	93
Redundancy	7.5	5
CC(1/2)	0.980	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	PEG8000 6%, Calcium Acetate 0.1 M, Sodium Cacodylate 0.1 M