9D2R

Crystal structure of E. coli Threonine dehydratase regulatory domain in complex with isoleucine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920
Spacegroup name	P 32 2 1
Unit cell lengths	99.357, 99.357, 50.061
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.680 - 1.600
R-factor	0.1537
Rwork	0.153
R-free	0.16630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.156
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.680	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.050	0.628
Number of reflections	37700	2684
<I/σ(I)>	20.9	2
Completeness [%]	99.7
Redundancy	8.2
CC(1/2)	1.000	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Ammonium acetate, PEG3350