5JRY

Crystal structure of a NAD-dependent Aldehyde dehydrogenase from Burkholderia multivorans in covalent complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-31
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	I 2 2 2
Unit cell lengths	87.080, 87.030, 124.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.200
R-factor	0.113
Rwork	0.113
R-free	0.12970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pqa
RMSD bond length	0.007
RMSD bond angle	1.064
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.080	0.047	0.551
Number of reflections	147035
<I/σ(I)>	15.71	37.2	3.32
Completeness [%]	100.0	99.4	100
Redundancy	8
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	Molecular Dimensions Morpheus screen G7: 10% PEG 4000, 20% Glycerol, 20mM of each: Na-formate, Ammonium-acetate, Trisodium citrate, Na/K tartrate, Na oxamate; 100mM MOPS/NaHEPES pH 7.5; BumuA.00020.x.B1.PS37849 at 20mg/ml + 2mM NADP; cryo: direct, puck pfb1-6, tray 271259 g7