9W4V

Structure of transcription factor in complex with D-allo-Ile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-07
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	68.250, 102.147, 102.485
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.570 - 2.300
R-factor	0.21087
Rwork	0.208
R-free	0.27051
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	16299	1575
<I/σ(I)>	12.6
Completeness [%]	100.0
Redundancy	6.5
CC(1/2)	0.997	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	ammonium sulfate, 2-propanol