8G4A

Human ARNT PAS-B complexed with KG-548 small molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	80.135, 80.135, 100.718
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.400 - 1.970
R-factor	0.20583
Rwork	0.204
R-free	0.22932
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.228
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.400	2.040
High resolution limit [Å]	1.970	1.970
Rmerge	0.049	3.823
Rmeas	0.052
Rpim	0.017
Number of reflections	27007	2701
<I/σ(I)>	22.86
Completeness [%]	99.8	98.15
Redundancy	10
CC(1/2)	0.998	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M MES pH 6.5, 1.6 M magnesium sulfate, 2:1 (protein:condition)