8QZB

D-2-hydroxyacid dehydrogenase (D2HDH) from Haloferax mediterranei in complex with 2-ketohexanoic acid, NAD+ and chloride (1.16 A resolution)

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	2023-02-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9801
Spacegroup name	P 1
Unit cell lengths	66.182, 74.777, 78.172
Unit cell angles	109.07, 107.88, 95.56

Refinement procedure

Resolution	46.633 - 1.160
Rwork	0.135
R-free	0.16510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.689
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.633	1.180
High resolution limit [Å]	1.160	1.160
Rpim	0.042	0.500
Number of reflections	427918	18892
<I/σ(I)>	17.1
Completeness [%]	93.9	83.7
Redundancy	3.6	3.3
CC(1/2)	0.940	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	290	Protein buffer: 20mM Tris/HCl pH 8.0 2mM EDTA 1M NaCl 50mM 2-ketohexanoic acid 5mM NAD+ Crystallisation conditions: 0.1M Tris/HCl pH 8.0 0.5M Magnesium acetate 20% PEG 3350