7W08

Itaconate inducible LysR-Type Transcriptional regulator (ITCR) in APO form, Space group P1.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 1
Unit cell lengths	68.586, 73.519, 104.035
Unit cell angles	94.24, 105.67, 111.13

Refinement procedure

Resolution	32.960 - 3.250
R-factor	0.2021
Rwork	0.199
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7w06
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.18_3855)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.370
High resolution limit [Å]	3.250	7.000	3.250
Rmerge	0.165	0.071	0.566
Rmeas	0.192	0.083	0.669
Rpim	0.099	0.043	0.353
Total number of observations	95622
Number of reflections	25827	2560	2460
<I/σ(I)>	3.8
Completeness [%]	91.9	90.6	86.9
Redundancy	3.7	3.6	3.4
CC(1/2)		0.992	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		276	0.2M Ammonium citrate tribasic pH 7.0, 20% w/v Polyethylene glycol 3350