7BY9

Malate Dehydrogenase from Geobacillus stearothermophilus (gs-MDH) complexed with Oxaloacetic Acid (OAA) and Nicotinamide Adenine Dinucleotide (NAD)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-14
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	63.156, 83.239, 119.477
Unit cell angles	90.00, 93.42, 90.00

Refinement procedure

Resolution	39.393 - 2.200
Rwork	0.224
R-free	0.28480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7by8
RMSD bond length	0.009
RMSD bond angle	1.694
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.198	0.535
Number of reflections	62899	4635
<I/σ(I)>	4	1.6
Completeness [%]	99.0
Redundancy	4.6
CC(1/2)	0.966	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	The crystal of wild-type gs-MDH prepared in 0.1 M HEPES (pH 7.5), 10 % polyethylene glycol (PEG) 6000 and 5 % 2-Methyl-2,4-pentanediol (MPD) was soaked into the cryo-protectant containing 2 mM OAA and 2 mM NAD+.