6WSA

Crystal structure of a betaine aldehyde dehydrogenase from Burkholderia pseudomallei without cofactor

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 62 2 2
Unit cell lengths	107.860, 107.860, 233.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.510 - 2.050
R-factor	0.1424
Rwork	0.140
R-free	0.17290
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]	49.510	49.510	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.094	0.034	0.508
Rmeas	0.101	0.037	0.548
Total number of observations	362438
Number of reflections	51154	688	3702
<I/σ(I)>	12.86	26.32	3.5
Completeness [%]	99.9	97.6	99.9
Redundancy	7.085	5.808	7.28
CC(1/2)	0.998	0.998	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	BupsA.00020.b.AE1.PS38619 at 34.72 mg/mL against JCSG+ screen condition F7: 0.8 M succinate pH 7.0 supplemented with 20% ethylene glycol as cryo-protectant, unique puck ID gfm8-1, crystal tracking ID 314025f7