6ZZP

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	175
Detector technology	PIXEL
Collection date	2018-05-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	68.753, 111.132, 137.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.640 - 1.840
R-factor	0.1479
Rwork	0.146
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292104350
RMSD bond length	0.008
RMSD bond angle	1.412
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.640	1.880
High resolution limit [Å]	1.840	1.840
Rmerge	0.140	0.943
Rpim	0.057	0.406
Number of reflections	90721	24677
<I/σ(I)>	12	2.1
Completeness [%]	99.5	89.88
Redundancy	6.5	2.1
CC(1/2)	0.997	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.18 M succinic acid, 17.2% PEG 3350