6ZZQ

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

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	2017-09-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 64 2 2
Unit cell lengths	64.348, 64.348, 194.513
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.570 - 1.930
R-factor	0.2117
Rwork	0.209
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v2h
RMSD bond length	0.008
RMSD bond angle	1.480
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.570	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.141	3.014
Rmeas	0.144
Rpim	0.029	0.759
Number of reflections	18880	1344
<I/σ(I)>	15.7
Completeness [%]	100.0	100
Redundancy	24.5	16.7
CC(1/2)	0.999	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	15% (v/w) PEG 3350, 0.1 M succinic acid