8VJ3

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (FAD bound)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	84.007, 100.789, 123.938
Unit cell angles	90.00, 96.09, 90.00

Refinement procedure

Resolution	47.250 - 1.900
R-factor	0.1583
Rwork	0.157
R-free	0.18280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.861
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5156: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.250	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.112	1.145
Rmeas	0.121	1.241
Rpim	0.046	0.473
Total number of observations	1114981	80872
Number of reflections	161437	11877
<I/σ(I)>	11.5	1.8
Completeness [%]	99.9
Redundancy	6.9	6.8
CC(1/2)	0.998	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	Berkeley C10: 100 mM Sodium acetate / Hydrochloric acid pH 4.5, 100 mM Ammonium phosphate dibasic, 20% (w/v) PEG 3350, 5% (v/v) 2-Propanol, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. 5mM FAD soak for 4 hours. 3 of the 4 subunits have disordered FAD in the nicotinamide ring so they appear as ADP. Plate 13676 well C10 drop 1. Puck: PSL-0803, Cryo: 30% PEG3350 + 70% crystallant.