8XS9

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

This is a non-PDB format compatible entry.

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	2022-09-29
Detector	PSI PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	67.996, 98.514, 79.999
Unit cell angles	90.00, 90.66, 90.00

Refinement procedure

Resolution	39.889 - 2.801
R-factor	0.2076
Rwork	0.203
R-free	0.26420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.526
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.137	0.059	0.800
Rmeas	0.149	0.064	0.874
Rpim	0.058	0.026	0.346
Number of reflections	25865	1341	1256
<I/σ(I)>	5.3
Completeness [%]	99.2	99.4	96.3
Redundancy	6.4	6.2	6
CC(1/2)	1.000	0.997	0.717

Crystallization Conditions

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