5K4U

Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei showing different active site loop conformations between dimer subunits, refined to 1.9 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	2012-02-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 21 21 2
Unit cell lengths	90.074, 133.095, 55.606
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.550 - 1.900
R-factor	0.1742
Rwork	0.172
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.940
Data reduction software	xia2
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]	29.290	29.290	1.890
High resolution limit [Å]	1.790	5.680	1.790
Rmerge	0.074	0.026	0.460
Number of reflections	61881
<I/σ(I)>	12.7
Completeness [%]	98.0	96.9	97.5
Redundancy	3.3	3.2	3.3

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 sodium acetate, NAD+ (8.5mM)