8XSA

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

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	68.016, 98.837, 80.307
Unit cell angles	90.00, 90.41, 90.00

Refinement procedure

Resolution	30.480 - 2.597
R-factor	0.1984
Rwork	0.195
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.615
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.597	7.050	2.600
Rmerge	0.084	0.044	0.581
Rmeas	0.094	0.049	0.651
Rpim	0.041	0.022	0.285
Number of reflections	32695	1668	1568
<I/σ(I)>	6.1
Completeness [%]	99.5	98.3	97.1
Redundancy	5.1	5	4.8
CC(1/2)	0.993	0.996	0.780

Crystallization Conditions

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