5B4V

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

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	2011-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 42 21 2
Unit cell lengths	62.770, 62.770, 119.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.030 - 1.500
R-factor	0.1419
Rwork	0.140
R-free	0.16260
RMSD bond length	0.006
RMSD bond angle	1.162
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]	22.900	22.900	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.046	0.294
Number of reflections	38406
<I/σ(I)>	22.2	14.4	2.6
Completeness [%]	98.7	86.8	99.1
Redundancy	13.3	10.5	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	34% PEG 4000, 100mM Tris hydrochloride pH 8.5, 200mM sodium methylmalonate, 5mM NAD+, VAPOR DIFFUSION, HANGING DROP, temperature 293K