7OL1

The X-ray structure of L-threonine dehydrogenase from the common hospital pathogen Clostridium difficile.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92
Spacegroup name	P 31 2 1
Unit cell lengths	180.870, 180.870, 88.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.280 - 2.600
R-factor	0.2024
Rwork	0.200
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lc1
RMSD bond length	0.009
RMSD bond angle	1.790
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.280	63.197	2.700
High resolution limit [Å]	2.560	8.100	2.560
Rmerge	0.118	0.062	1.778
Rmeas	0.125	0.065	1.897
Rpim	0.040	0.021	0.646
Number of reflections	53475	1799	7758
<I/σ(I)>	12.2	7.9	0.4
Completeness [%]	99.5	99.1	99.4
Redundancy	9.3	9.5	8.3
CC(1/2)	0.998		0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	5 microlitres of enzyme at a concentration of 5 mg/ml and 5 microlitres of 0.2 M lithium sulphate, 0.1 M Tris-HCl pH 8.5, 30 % v/v PEG 4000 (Molecular Dimensions Limited Structure Screen I, condition 35).