6ZZS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	175
Detector technology	PIXEL
Collection date	2018-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	I 21 21 21
Unit cell lengths	64.090, 109.230, 387.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.160 - 1.850
R-factor	0.2314
Rwork	0.228
R-free	0.28850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292104382
RMSD bond length	0.007
RMSD bond angle	1.444
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]	53.160	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.140	1.825
Rpim	0.059	0.776
Number of reflections	116141	5746
<I/σ(I)>	7.1	1
Completeness [%]	99.8	99.86
Redundancy	6.5	6.5
CC(1/2)	0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	298	20% (v/w) PEG 4000, 0.2 M lithium sulphate, 0.1 M phosphate/citrate