6EKT

Structure of P47 from Clostridium botulinum A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	153.470, 38.927, 82.761
Unit cell angles	90.00, 107.95, 90.00

Refinement procedure

Resolution	39.370 - 1.750
R-factor	0.1998
Rwork	0.198
R-free	0.23710
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.336
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.370	39.370	1.850
High resolution limit [Å]	1.750	5.200	1.750
Rmerge	0.041	0.012	0.900
Rmeas	0.050	0.016	1.115
Number of reflections	46996	1851	7420
<I/σ(I)>	16.5	57.75	1.52
Completeness [%]	98.4	95.7	97.1
Redundancy	2.716	2.6	2.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	0.2 M Ammonium Acetate, 0.1 M BisTris, 22-31% PEG3000 (+/- 10 mM BaCl2)