8U9B

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (Apo, P21 Form)

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	2022-02-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	101.270, 161.235, 158.708
Unit cell angles	90.00, 101.11, 90.00

Refinement procedure

Resolution	27.390 - 1.900
R-factor	0.1482
Rwork	0.147
R-free	0.17480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.874
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5057: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.950	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.123	1.153
Rmeas	0.133	1.243
Rpim	0.050	0.462
Total number of observations	2756251	138429
Number of reflections	391502	19323
<I/σ(I)>	10.1	1.9
Completeness [%]	100.0
Redundancy	7	7.2
CC(1/2)	0.998	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	Berkeley C11: 20% (w/v) PEG 3350, 60 mM Bis-Tris Propane, 40 mM Citric Acid pH 6.4, 100 mM Sodium malonate dibasic pH 7.0, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. Plate: 13124, well C11 drop 1. Puck: PSL-0809, Cryo: 20% PEG200 + 80% crystallant.