9IBE

D-2-hydroxyacid dehydrogenase (D2HDH) from Haloferax mediterranei in complex with potassium, 2-ketohexanoic acid, NADP+ and chloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.940535
Spacegroup name	P 1
Unit cell lengths	66.633, 75.340, 78.234
Unit cell angles	108.84, 108.08, 95.53

Refinement procedure

Resolution	52.276 - 1.260
Rwork	0.152
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.837
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.300	52.270	1.280
High resolution limit [Å]	1.260	3.420	1.260
Rpim	0.059	0.019	0.990
Number of reflections	332819	17390	16111
<I/σ(I)>	12	69.9	0.8
Completeness [%]	92.2		89.4
Redundancy	3.8		3.8
CC(1/2)	0.990	0.990	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	290	protein buffer: 20 mM Tris/HCl pH 8.0 2 mM EDTA 1 M KCl 50 mM 2-ketohexanoic acid 5 mM NAD+ Well Solution: 0.1 M Mg acetate 26 % PEG 3350 0.1 M Tris/HCl pH 8.0