5K4Q

Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei bound to NAD+ refined to 2.3 angstroms

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	2011-02-03
Detector	ADSC QUANTUM
Wavelength(s)	0.9334
Spacegroup name	P 21 21 2
Unit cell lengths	133.630, 277.720, 56.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.143 - 2.300
R-factor	0.1775
Rwork	0.174
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.713
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.143	48.408	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.120	0.080	0.276
Number of reflections	93173
<I/σ(I)>	11.2	5.2	2.7
Completeness [%]	99.2	99.4	95.3
Redundancy	6.7	6.1	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2M lithium sulphate, 0.1M Tris, 30% w/v PEG 4K, pH 8.5, NAD+ (0.09mM)