6X37

Crystal structure of PT3245 bound to HIF2a-B*:ARNT-B* complex

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	2014-10-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	73.298, 83.974, 41.433
Unit cell angles	90.00, 106.31, 90.00

Refinement procedure

Resolution	41.990 - 1.940
R-factor	0.2196
Rwork	0.216
R-free	0.28240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xt2
RMSD bond length	0.019
RMSD bond angle	2.170
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.940	4.780	1.940
Rmerge	0.067	0.028	0.804
Rmeas	0.079	0.033	0.952
Rpim	0.041	0.017	0.506
Total number of observations	74713
Number of reflections	17604	1194	1118
<I/σ(I)>	27.4
Completeness [%]	98.6	96.4	92.9
Redundancy	3.6	3.5	3.2
CC(1/2)		0.998	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	293	Bis-Tris, pH5.4, 16% PEG 3350