6WSB

Crystal structure of a betaine aldehyde dehydrogenase from Burkholderia pseudomallei bound to cofactor NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-13
Detector	RAYONIX MX300HE
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	99.270, 156.700, 76.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.090 - 1.550
R-factor	0.1459
Rwork	0.144
R-free	0.16850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wox
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1.3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.090	43.090	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.076	0.028	0.566
Rmeas	0.083	0.031	0.621
Total number of observations	1054995
Number of reflections	172302	2121	12622
<I/σ(I)>	16.47	45.06	3.02
Completeness [%]	99.9	99.1	100
Redundancy	6.123	5.591	6.003
CC(1/2)	0.999	0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	BupsA.00020.b.AE1.PS38619 at 34.72 mg/mL with 4 mM NAD against Morpheus condition H11: 10% PEG 4000, 20% glycerol, 0.02 M sodium L-glutamate, 0.02 M DL-alanine, 0.02 M glycine, 0.02 M DL lysine, 0.02 M DL serine, 0.1 M bicine/Trizma pH 8.5, unique puck ID qvy9-3, 314030h11