5TBM

Crystal structure of PT2385 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]	77.2
Detector technology	CCD
Collection date	2013-07-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	73.400, 84.097, 41.401
Unit cell angles	90.00, 106.24, 90.00

Refinement procedure

Resolution	28.890 - 1.850
R-factor	0.2406
Rwork	0.237
R-free	0.29970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xt2
RMSD bond length	0.019
RMSD bond angle	2.109
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]	28.890	70.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge		0.035	1.077
Rpim	0.073
Number of reflections	20307
<I/σ(I)>	269	51	0.88
Completeness [%]	98.6	93.2	90.7
Redundancy	3.5
CC(1/2)		0.999	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.4	293	50 mM Bis-Tris pH5.4, 16% PEG 3350. use freshly crushed crystal as seed.