8DQB

Crystal structure of 3-dehydroquinate dehydratase I from Klebsiella oxytoca (I23 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	2022-06-07
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97856
Spacegroup name	I 2 3
Unit cell lengths	164.124, 164.124, 164.124
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.030 - 2.500
R-factor	0.205
Rwork	0.203
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o7p
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	116.050	116.050	2.570
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.089	0.027	1.158
Rmeas	0.094	0.029	1.216
Rpim	0.029	0.010	0.369
Total number of observations	264742	2769	20245
Number of reflections	25537	318	1886
<I/σ(I)>	18.6	55.4	2.2
Completeness [%]	100.0	99.4	100
Redundancy	10.4	8.7	10.7
CC(1/2)	0.999	0.999	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus A2: 20%(v/v) Ethylene glycol, 10%(w/v) PEG 8000, 100 mM Imidazole/MES, pH 6.5, 30 mM MgCl2 and 30 mM CaCl2,KloxA.17380.a.B1.PW39095 at 5 mg/mL with 2.5 GDP added, no electron density observed for the GDP, Tray: plate 12679, well A2 drop 3, Puck: PSL1405, Cryo: DIRECT