4KUF

Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134 mutant with MTSEA modified Cys-165 causing stretch disorder

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.93950
Spacegroup name	P 43 21 2
Unit cell lengths	65.460, 65.460, 201.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.937 - 1.697
R-factor	0.1827
Rwork	0.180
R-free	0.23090
Structure solution method	RIGID BODY
Starting model (for MR)	4elc
RMSD bond length	0.008
RMSD bond angle	1.126
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.700	5.060	1.700
Rmerge	0.147	0.038	1.886
Number of reflections	49488
<I/σ(I)>	16.17	54.5	1.57
Completeness [%]	99.7	99.2	98.5
Redundancy	15.6	14.2	15.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	LCA-C134S-MTSEA at 3 mg/ml in 0.010 M Tris-HCl, pH 7.9, 0.050 M Li2SO4, DROPS - 3+3 micro-l, RESERVOIR - 42% MPEG-550, 0.1 M Li2SO4, 0.2 M imidazole malate, pH 5.5, CRYOSOLUTION - 18% MPEG2K, 22% MPD, 10% DMSO, 0.050 M bicine, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K