8XS6

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

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	67.955, 98.010, 79.453
Unit cell angles	90.00, 90.93, 90.00

Refinement procedure

Resolution	34.050 - 2.950
R-factor	0.22
Rwork	0.215
R-free	0.27130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.644
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	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.154	0.046	0.853
Rmeas	0.171	0.051	0.933
Rpim	0.072	0.021	0.374
Total number of observations	127688
Number of reflections	22097	1137	1081
<I/σ(I)>	4
Completeness [%]	99.7	99.2	99.7
Redundancy	5.8	5.7	5.9
CC(1/2)	0.955	0.997	0.819

Crystallization Conditions

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