4DMV

Crystal structure of the GT domain of Clostridium difficile Toxin A

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	2011-03-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.93930
Spacegroup name	P 21 21 2
Unit cell lengths	66.080, 153.030, 66.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.481 - 1.500
R-factor	0.191
Rwork	0.190
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vkd
RMSD bond length	0.006
RMSD bond angle	1.001
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.575	34.485	1.570
High resolution limit [Å]	1.486	4.700	1.486
Rmerge		0.040	0.622
Number of reflections	111159
<I/σ(I)>	13.8	14.3	1.2
Completeness [%]	99.9	96.2	100
Redundancy	7	6.5	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.2 M tripotassium citrate, 20% w/v PEG3350, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K