8VR0

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (GMP 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	83.891, 101.385, 124.234
Unit cell angles	90.00, 95.74, 90.00

Refinement procedure

Resolution	47.450 - 2.250
R-factor	0.1654
Rwork	0.163
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.822
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]	47.450	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.266	2.061
Rmeas	0.289	2.221
Rpim	0.112	0.820
Total number of observations	676252	53302
Number of reflections	98226	7270
<I/σ(I)>	8.8	1.4
Completeness [%]	100.0
Redundancy	6.9	7.3
CC(1/2)	0.991	0.531

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 GMP soak for 4 hours. Plate 13676 well C10 drop 1. Puck: PSL-0813, Cryo: 30% PEG3350 + 70% crystallant.