6X28

Crystal structure of PT2243 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	2013-07-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9715
Spacegroup name	C 1 2 1
Unit cell lengths	73.189, 83.787, 41.408
Unit cell angles	90.00, 106.42, 90.00

Refinement procedure

Resolution	28.820 - 1.920
R-factor	0.2268
Rwork	0.224
R-free	0.28670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xt2
RMSD bond length	0.019
RMSD bond angle	2.049
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]	30.000	30.000	2.000
High resolution limit [Å]	1.920	3.990	1.920
Rmerge	0.098	0.030	1.204
Rmeas	0.116	0.035	1.464
Rpim	0.061	0.018	0.822
Number of reflections	18367	2083	2029
<I/σ(I)>	14.3
Completeness [%]	99.8	99.4	99.2
Redundancy	3.5	3.7	2.9
CC(1/2)		0.998	0.390

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	293	Bis-Tris, pH5.4, 16% PEG3350