8SBY

Crystal Structure of 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase from Klebsiella aerogenes (NAD and sulfate bound, hexagonal 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 64 2 2
Unit cell lengths	126.312, 126.312, 105.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.000 - 2.300
R-factor	0.1811
Rwork	0.178
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.115
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]	109.390	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.096	2.203
Rmeas	0.097	2.230
Rpim	0.015	0.340
Total number of observations	891424	68846
Number of reflections	22669	1635
<I/σ(I)>	29.3	2.2
Completeness [%]	100.0
Redundancy	39.3	42.1
CC(1/2)	1.000	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	2.0 M Ammonium Sulfate, 0.1 M Cacodylate 6.4. KlaeA.01365.a.B1.PW39175 at 21.8 mg/mL. 2mM NAD added to the protein prior to crystallization. Plate: liu-S-077 well G8, Puck: PSL-0612, Cryo: 2.5 M lithium sulfate