8UZI

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (betaine 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	83.838, 101.108, 123.584
Unit cell angles	90.00, 95.82, 90.00

Refinement procedure

Resolution	47.250 - 2.050
R-factor	0.166
Rwork	0.164
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.831
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]	47.250	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.260	1.759
Rmeas	0.281	1.894
Rpim	0.107	0.698
Total number of observations	884975	68841
Number of reflections	128418	9493
<I/σ(I)>	7.6	1.8
Completeness [%]	99.9
Redundancy	6.9	7.3
CC(1/2)	0.992	0.606

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. Plate: 13677, well G8 drop 1. Overnight soak with 100mM betaine in crystallant. Puck: PSL-0413, Cryo: 30% PEG3350 + 70% crystallant