5B4U

Crystal structure of D-3-hydroxybutyrate dehydrogenase from Alcaligenes faecalis complexed with NAD+ and an inhibitor malonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 42 21 2
Unit cell lengths	62.830, 62.830, 119.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.830 - 1.450
R-factor	0.1361
Rwork	0.134
R-free	0.15110
RMSD bond length	0.003
RMSD bond angle	0.919
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.000	23.000	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge		0.097	0.262
Number of reflections	42260
<I/σ(I)>	17.3	6.7	2.6
Completeness [%]	98.0	68.3	100
Redundancy	13.5	9.3	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	32% PEG 4000, 100mM Tris hydrochloride pH 8.5, 200mM malonate, 5mM NAD+, VAPOR DIFFUSION, HANGING DROP, temperature 293K