8UZN

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (AMP 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	83.883, 100.503, 123.717
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	123.070 - 2.150
R-factor	0.187
Rwork	0.186
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.783
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]	123.070	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.079	0.810
Rmeas	0.091	0.925
Rpim	0.045	0.443
Total number of observations	435688	33712
Number of reflections	109052	8000
<I/σ(I)>	9.8	2
Completeness [%]	98.4
Redundancy	4	4.2
CC(1/2)	0.997	0.748

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 10mM AMP in crystallant. Puck: PSL-0503, Cryo: 30% PEG3350 + 70% crystallant