8VQW

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (CoA 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	2023-12-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	83.818, 101.008, 123.928
Unit cell angles	90.00, 95.94, 90.00

Refinement procedure

Resolution	47.270 - 2.200
R-factor	0.1624
Rwork	0.160
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.839
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5156: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.270	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.143	1.282
Rmeas	0.155	1.379
Rpim	0.058	0.504
Total number of observations	734621	56861
Number of reflections	104242	7708
<I/σ(I)>	9.4	1.6
Completeness [%]	99.9
Redundancy	7	7.4
CC(1/2)	0.997	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	Berkeley C10: 100 mM Sodium acetate / Hydrochloric acid pH 4.5, 100 mM Ammonium phosphate dibasic, 20% (w/v) PEG 3350, 5% (v/v) 2-Propanol, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. 10mM FAD soak for 4 hours. Plate 13676 well C10 drop 1. Puck: PSL-0807, Cryo: 30% PEG3350 + 70% crystallant.