5J7I

Crystal structure of a Geobacillus thermoglucosidasius Acetylating Aldehyde Dehydrogenase in complex with ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	CCD
Collection date	2012-01-20
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54060
Spacegroup name	P 21 21 21
Unit cell lengths	93.054, 109.543, 204.149
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.668 - 4.000
R-factor	0.2322
Rwork	0.230
R-free	0.28250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j78
RMSD bond length	0.006
RMSD bond angle	1.235
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	4.070
High resolution limit [Å]	4.000	4.000
Rmerge	0.267	0.466
Number of reflections	14328
<I/σ(I)>	3.87	2.26
Completeness [%]	78.0	70.5
Redundancy	2.5	2.26

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	289	protein solution containing 10.7mg/ml protein, 0.5mM acetyl-CoA and 5mM NAD+ was mixed 1:1 with 0.1M MMT buffer pH5.0, 21 to 23% PEG 1500