8UZM

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (NADPH 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	84.096, 100.798, 123.675
Unit cell angles	90.00, 95.79, 90.00

Refinement procedure

Resolution	83.670 - 2.200
R-factor	0.1741
Rwork	0.172
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.904
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]	123.040	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.140	1.187
Rmeas	0.163	1.379
Rpim	0.084	0.695
Total number of observations	391626	30218
Number of reflections	104034	7684
<I/σ(I)>	8.3	1.5
Completeness [%]	99.8
Redundancy	3.8	3.9
CC(1/2)	0.994	0.500

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 5mM NADPH in crystallant. Puck: PSL-0503, Cryo: 30% PEG3350 + 70% crystallant