44HP

Drosophila AHR PAS-B (M284C/Y336L)-ARNT PAS-B heterodimer bound to alpha-naphthoflavone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-08-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.975
Spacegroup name	C 1 2 1
Unit cell lengths	109.641, 107.290, 62.268
Unit cell angles	90.00, 123.67, 90.00

Refinement procedure

Resolution	21.200 - 2.600
Rwork	0.230
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.599
Data reduction software	HKL-3000 (V721)
Data scaling software	HKL-3000 (V721)
Phasing software	PHASER (V2.8.3)
Refinement software	PHENIX (1.21.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.200	2.700
High resolution limit [Å]	2.600	2.600
Number of reflections	18136	1819
<I/σ(I)>	5.8
Completeness [%]	99.2
Redundancy	4.3
CC(1/2)	0.980	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M sodium arsenate (pH 6.5), 0.2 M magnesium chloride, and 1.2 M ammonium sulfate