8XSB

Crystal structure of the DNA-bound AHR-ARNT heterodimer in complex with Indirubin

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	2023-03-19
Detector	PSI PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	68.100, 99.632, 80.002
Unit cell angles	90.00, 90.51, 90.00

Refinement procedure

Resolution	36.000 - 3.060
R-factor	0.2021
Rwork	0.200
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.524
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.820	49.820	3.170
High resolution limit [Å]	3.060	6.580	3.060
Rmerge	0.149	0.049	0.810
Rmeas	0.162	0.054	0.876
Rpim	0.061	0.021	0.331
Number of reflections	20126	2035	1982
<I/σ(I)>	12.4	29.9	2.4
Completeness [%]	98.7	97.4	97.3
Redundancy	6.8	6.6	6.8
CC(1/2)	0.994	0.998	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	potassium citrate tribasic monohydrate, PEG3350