4R04

Clostridium difficile Toxin A (TcdA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.2814
Spacegroup name	C 1 2 1
Unit cell lengths	303.490, 124.540, 75.950
Unit cell angles	90.00, 97.50, 90.00

Refinement procedure

Resolution	61.615 - 3.260
R-factor	0.2219
Rwork	0.221
R-free	0.24950
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.628
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	SHARP
Refinement software	PHENIX ((phenix.refine: dev_1565))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.615	3.340
High resolution limit [Å]	3.260	3.260
Rmerge	0.073	0.829
Number of reflections	43830
<I/σ(I)>		2.5
Completeness [%]	99.9	99.9
Redundancy	6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	294	100 mM Bis-Tris, pH 5.8, 8% PEG 4000, 50 mM GuCl, VAPOR DIFFUSION, HANGING DROP, temperature 294K