8U9A

Crystal Structure of 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase from Klebsiella aerogenes (DBH 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	2023-02-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	67.542, 111.087, 57.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.040 - 1.500
R-factor	0.1623
Rwork	0.161
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.852
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]	111.090	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.080	2.001
Rmeas	0.084	2.077
Rpim	0.023	0.551
Total number of observations	864646	55426
Number of reflections	64070	4087
<I/σ(I)>	15.3	1.4
Completeness [%]	91.0
Redundancy	13.5	13.6
CC(1/2)	0.999	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	1.2M ammonium sulfate, 0.1 M sodium acetate pH 4.6, 1 month soak in 50 mM SODIUM 2,3-DIHYDROXYLBENZOATE (pH 7.0), KlaeA.01365.a.B1.PW39175 at 21.8 mg/mL. Plate liu-s-077 drop C1, Puck: PSL-1315, Cryo: 2.5M Li2SO4