8UZO

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (ADP 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	2023-10-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	83.801, 100.578, 123.753
Unit cell angles	90.00, 95.90, 90.00

Refinement procedure

Resolution	83.360 - 2.100
R-factor	0.188
Rwork	0.187
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.753
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	123.100	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.072	0.748
Rmeas	0.084	0.867
Rpim	0.043	0.436
Total number of observations	440006	33842
Number of reflections	118414	8728
<I/σ(I)>	10.3	1.6
Completeness [%]	99.5
Redundancy	3.7	3.9
CC(1/2)	0.998	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	JCSG+ G8: 20% PEG 3350, 0.15 M DL-malic acid, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. Overnight soak in 20mM ADP in crystallant. Plate: 13677, well G8 drop 1. Puck: PSL-0505, Cryo: 30% PEG3350 + 70% crystallant