4DMW

Crystal structure of the GT domain of Clostridium difficile toxin A (TcdA) in complex with UDP and Manganese

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	2011-09-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.93930
Spacegroup name	P 21 21 2
Unit cell lengths	66.660, 156.730, 65.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.119 - 2.500
R-factor	0.2045
Rwork	0.202
R-free	0.25910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dmv
RMSD bond length	0.008
RMSD bond angle	1.173
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.365	41.119	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.039	0.521
Number of reflections	22520
<I/σ(I)>	6.7	12.9	1.4
Completeness [%]	92.2	91.8	86.8
Redundancy	3.6	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.2 M diammonium tartrate, 20% w/v PEG3350, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 277K