8SBX

Crystal Structure of 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase from Klebsiella aerogenes (Apo, 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	125.845, 125.845, 105.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.150 - 2.100
R-factor	0.1941
Rwork	0.192
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.027
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]	108.980	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.075	2.395
Rmeas	0.076	2.423
Rpim	0.012	0.368
Total number of observations	1168865	90066
Number of reflections	29313	2116
<I/σ(I)>	29.3	1.9
Completeness [%]	100.0
Redundancy	39.9	42.6
CC(1/2)	1.000	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	2.0 M Ammonium Sulfate, 0.1 M Hepes pH 7.0. KlaeA.01365.a.B1.PW39175 at 21.8 mg/mL. Plate: liu-S-077 well G9, Puck: PSL-0611, Cryo: 2.5 M lithium sulfate