5K4W

Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei bound to NADH and L-threonine refined to 1.72 angstroms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	83.450, 136.120, 55.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.140 - 1.720
R-factor	0.1545
Rwork	0.152
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.104
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.320	46.320	1.760
High resolution limit [Å]	1.720	7.690	1.720
Rmerge	0.094	0.044	0.765
Number of reflections	67909
<I/σ(I)>	11
Completeness [%]	99.5	97.2	100
Redundancy	6.4	5.3	6.6
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.2M sodium acetate, 0.1M Tris, 30% w/v PEG 4000, NADH (10mM), L-Threonine (30mM)