4OW6

Crystal structure of Diphtheria Toxin at acidic pH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8729
Spacegroup name	P 21 21 21
Unit cell lengths	47.440, 141.280, 176.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.135 - 2.800
R-factor	0.2421
Rwork	0.238
R-free	0.32160
RMSD bond length	0.010
RMSD bond angle	1.507
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.440	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.192	0.683
Number of reflections	30102
<I/σ(I)>	7.1	2.7
Completeness [%]	94.7	98.2
Redundancy	5.5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.2 M magnesium chloride, 0.1 M Tris-HCl pH 8.5, 25% w/v PEG 4000