4ZQD

Crystal Structure of the Heterodimeric HIF-2a:ARNT Complex with the Benzoxadiazole Antagonist 0X3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97929
Spacegroup name	P 1
Unit cell lengths	49.123, 76.334, 97.985
Unit cell angles	89.91, 89.99, 73.18

Refinement procedure

Resolution	48.992 - 2.870
R-factor	0.2179
Rwork	0.212
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zp4
RMSD bond length	0.012
RMSD bond angle	1.592
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.920
High resolution limit [Å]	2.870	7.780	2.870
Rmerge	0.121	0.104	0.747
Rmeas	0.151	0.129	0.958
Rpim	0.089	0.074	0.590
Total number of observations	77269
Number of reflections	30404
<I/σ(I)>	10.3
Completeness [%]	97.9	98.3	91.1
Redundancy	2.5	2.6	2.2
CC(1/2)		0.968	0.444

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	2% Tacsimate, pH 7.0, 6% PEG3350