8DQC

Crystal structure of 3-dehydroquinate dehydratase I from Klebsiella oxytoca (I222 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 2 2
Unit cell lengths	74.800, 90.095, 222.401
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.550 - 2.700
R-factor	0.2232
Rwork	0.221
R-free	0.25940
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]	70.900	70.900	2.770
High resolution limit [Å]	2.700	12.070	2.700
Rmerge	0.061	0.029	0.662
Rmeas	0.066	0.031	0.713
Rpim	0.025	0.013	0.263
Total number of observations	141641	1536	11205
Number of reflections	20293	275	1548
<I/σ(I)>	18.3	41.6	2.7
Completeness [%]	96.0	98	99.8
Redundancy	7	5.6	7.2
CC(1/2)	0.999	0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	'Morpheus