3W8F

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)	1.00
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	20.820 - 1.450
R-factor	0.14478
Rwork	0.142
R-free	0.16735
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vdr
RMSD bond length	0.027
RMSD bond angle	2.367
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.950	22.950	1.530
High resolution limit [Å]	0.990	4.590	1.450
Number of reflections	42260
Completeness [%]	98.0	68.33	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	32% PEG4000, 100mM Tris hydrochloride, 200mM malonate, 5mM NAD+, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K