8SBZ

Crystal Structure of 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase from Klebsiella aerogenes (NAD bound, No sulfate 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	126.151, 126.151, 104.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.330 - 1.900
R-factor	0.1827
Rwork	0.180
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fwm
RMSD bond length	0.009
RMSD bond angle	0.929
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]	109.250	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.103	2.364
Rmeas	0.104	2.396
Rpim	0.017	0.389
Total number of observations	1537256	104905
Number of reflections	38930	2806
<I/σ(I)>	23.4	1.8
Completeness [%]	100.0
Redundancy	39.5	37.4
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	Berkeley F3: 20% PEG 5000 MME, 0.2 M Ammonium Acetate. KlaeA.01365.a.B1.PW39175 at 21.8 mg/mL. 2mM NAD added to the protein prior to crystallization. Plate: plate 13163, well F3, drop 2, Puck: PSL-0616, Cryo: 20% PEG 200 + 80% crystallant