5U0L

X-ray crystal structure of fatty aldehyde dehydrogenase enzymes from Marinobacter aquaeolei VT8 complexed with a substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	98.710, 98.710, 254.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.899 - 2.285
R-factor	0.2166
Rwork	0.214
R-free	0.26960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ju8
RMSD bond length	0.009
RMSD bond angle	1.045
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_2706)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.041	2.350
High resolution limit [Å]	2.285	2.285
Rmerge	0.171	5.190
Number of reflections	57651
<I/σ(I)>	14.8	0.8
Completeness [%]	99.4	97.2
Redundancy	14.6	14.1
CC(1/2)	0.999	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	50%MPD