5KF0

Crystal structure of an Aldedhyde dehydrogenase from Burkholderia vietnamiensis

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	P 21 21 21
Unit cell lengths	83.640, 145.080, 170.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.1344
Rwork	0.134
R-free	0.15700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qqa
RMSD bond length	0.006
RMSD bond angle	0.892
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_2429)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.069	0.034	0.467
Number of reflections	226739
<I/σ(I)>	20.3	45.45	4.26
Completeness [%]	100.0	99.1	100
Redundancy	8.3
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	RigakuReagents JCSG+ screen, H5: 45% MPD, 200mM Ammonium acetate, 100mM BisTris/HCl pH 5.5; BuviA.00020.o.B1.PS37818 at 18.55mg/ml + 2mM NADP; cryo: direct; tray 269827h5, puck ehj6-1