5K4V

Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei bound to NAD+ refined to 2.2 angstroms

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	2012-02-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 21 21 2
Unit cell lengths	90.399, 131.530, 55.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.230 - 2.200
R-factor	0.1661
Rwork	0.163
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.792
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]	28.230	28.230	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.067	0.026	0.305
Number of reflections	32475
<I/σ(I)>	13.4
Completeness [%]	96.0	92.1	95.1
Redundancy	3.4	3.4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1M tri-sodium citrate, 30% w/v PEG 4K, 0.2M sodium acetate, NAD+ (10mM)