6ZZO

Crystal structure of (R)-3-hydroxybutyrate dehydrogenase from Psychrobacter arcticus complexed with NAD+ and acetoacetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	175
Detector technology	PIXEL
Collection date	2018-01-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 21 21 2
Unit cell lengths	68.275, 110.875, 136.903
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.510 - 1.280
R-factor	0.1433
Rwork	0.142
R-free	0.16080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2q
RMSD bond length	0.007
RMSD bond angle	1.452
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.510	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.063	0.807
Rpim	0.027	0.343
Number of reflections	266705	77229
<I/σ(I)>	15.8	2
Completeness [%]	99.5	92.8
Redundancy	6.6	6.3
CC(1/2)	0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	45% (v/v) MPD, 0.2 M calcium chloride, 0.1 M Bis Tris