8SBW

Crystal Structure of 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase from Klebsiella aerogenes (Apo, orthorhombic 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 21 21 2
Unit cell lengths	67.258, 111.331, 57.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.880 - 1.750
R-factor	0.1711
Rwork	0.170
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4918: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.260	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.074	1.994
Rmeas	0.077	2.072
Rpim	0.021	0.559
Total number of observations	590368	43754
Number of reflections	44457	3234
<I/σ(I)>	17.8	1.6
Completeness [%]	100.0
Redundancy	13.3	13.5
CC(1/2)	1.000	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.4	291	0.6 M ammonium sulfate, 0.1M sodium acetate pH 4.4. KlaeA.01365.a.B1.PW39175 at 21.8 mg/mL. Plate: liu-S-078 well A7, Puck: PSL-0604, Cryo: 2.5 M lithium sulfate