8UZK

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (NADP+ 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	81.651, 99.365, 124.513
Unit cell angles	90.00, 96.61, 90.00

Refinement procedure

Resolution	81.110 - 1.900
R-factor	0.1627
Rwork	0.161
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.869
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]	123.690	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.127	0.900
Rmeas	0.145	1.027
Rpim	0.068	0.486
Total number of observations	677985	47739
Number of reflections	154537	11450
<I/σ(I)>	7.8	1.8
Completeness [%]	99.5
Redundancy	4.4	4.2
CC(1/2)	0.994	0.607

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 NADP+ in crystallant. Puck: PSL-0415, Cryo: 30% PEG3350 + 70% crystallant