8VR1

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (CTP 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	83.739, 101.339, 123.980
Unit cell angles	90.00, 95.93, 90.00

Refinement procedure

Resolution	47.280 - 2.050
R-factor	0.1605
Rwork	0.159
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.857
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]	47.280	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.102	1.156
Rmeas	0.111	1.252
Rpim	0.042	0.476
Total number of observations	903098	65373
Number of reflections	129038	9520
<I/σ(I)>	11.7	1.7
Completeness [%]	99.9
Redundancy	7	6.9
CC(1/2)	0.998	0.657

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 CTP soak for 4 hours. Plate 13676 well C10 drop 1. Puck: PSL-0816, Cryo: 30% PEG3350 + 70% crystallant.