9W4W

Structure of transcription factor in complex with L-Ile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-19
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.0
Spacegroup name	I 4 2 2
Unit cell lengths	101.116, 101.116, 70.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.000 - 1.390
R-factor	0.17879
Rwork	0.178
R-free	0.19464
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.018
RMSD bond angle	1.868
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.000	1.410
High resolution limit [Å]	1.390	1.390
Number of reflections	36972	1831
<I/σ(I)>	8.3
Completeness [%]	100.0
Redundancy	12
CC(1/2)	1.000	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	ammonium sulfate, Na cacodylate buffer