8VQZ

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (CMP 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	84.048, 101.329, 123.914
Unit cell angles	90.00, 96.05, 90.00

Refinement procedure

Resolution	47.270 - 2.050
R-factor	0.1618
Rwork	0.160
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.831
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	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.108	1.233
Rmeas	0.117	1.334
Rpim	0.044	0.506
Total number of observations	904139	65527
Number of reflections	129364	9541
<I/σ(I)>	10.9	1.7
Completeness [%]	99.9
Redundancy	7	6.9
CC(1/2)	0.998	0.689

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 CMP soak for 4 hours. Plate 13676 well C10 drop 1. Puck: PSL-0811, Cryo: 30% PEG3350 + 70% crystallant.