5K50

Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei bound to NAD+ and L-allo-threonine refined to 2.23 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	2013-10-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 2
Unit cell lengths	133.030, 273.060, 55.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.090 - 2.260
R-factor	0.211
Rwork	0.207
R-free	0.28080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.649
Data scaling software	Aimless (0.1.26)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.090	28.800	2.340
High resolution limit [Å]	2.260	12.600	2.260
Rmerge	0.151	0.203	0.403
Number of reflections	154520
<I/σ(I)>	5.6
Completeness [%]	90.4	91.8	92.5
Redundancy	1.9	2	1.9
CC(1/2)	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.1M tri-sodium citrate, 30% w/v PEG 4K, 0.2M ammonium acetate, NAD+ (10mM), L-allo-threonine (30mM)