4KTX

Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 167-174 stretch

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-13
Detector	ADSC QUANTUM 315r
Spacegroup name	P 43 21 2
Unit cell lengths	65.410, 65.410, 200.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.800 - 2.590
R-factor	0.207
Rwork	0.202
R-free	0.29800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4elc
RMSD bond length	0.010
RMSD bond angle	1.458
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.590	2.590
Rmerge	0.446	2.479
Number of reflections	14292
<I/σ(I)>	9.03	1.34
Completeness [%]	99.2	95.5
Redundancy	12.76	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	293	Protein - preformed complex LCA_C134S-KG13 at 10 mg/mL, Reservoir - 4% PEG 4000, 0.1 M imidazole malate, Cryoprotectant 40% CryoProtX CM3, 18% MPEG 2K, 0.1 M PCTP (Na propionate, Na cacodylate, Bis-Tris-propane) (50% pH 4 / 50% pH 9.5), VAPOR DIFFUSION, SITTING DROP, temperature 293K