7W06

Itaconate inducible LysR-Type Transcriptional regulator (ITCR) in complex with itaconate (SeMet labeled), Space group C121.

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-05
Detector	AGILENT ATLAS CCD
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	86.766, 52.369, 49.079
Unit cell angles	90.00, 123.14, 90.00

Refinement procedure

Resolution	21.980 - 1.500
R-factor	0.1766
Rwork	0.176
R-free	0.19450
Structure solution method	MAD
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18_3855)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.042	0.039	0.082
Rmeas	0.046	0.042	0.098
Rpim	0.019	0.017	0.052
Number of reflections	52443	3033	1910
<I/σ(I)>	19
Completeness [%]	93.9	99.7	65.2
Redundancy	5.4	6.2	3.2
CC(1/2)		0.996	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		276	1.6M Ammonium sulfate, 0.1M MES monohydrate pH 6.5, 10% v/v 1,4-Dioxane