6X3D

Crystal structure of PT3388 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	2015-02-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97932
Spacegroup name	C 1 2 1
Unit cell lengths	73.253, 84.006, 41.344
Unit cell angles	90.00, 106.21, 90.00

Refinement procedure

Resolution	28.850 - 2.000
R-factor	0.2145
Rwork	0.211
R-free	0.27690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xt2
RMSD bond length	0.017
RMSD bond angle	2.166
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	2.090
High resolution limit [Å]	2.000	3.990	2.000
Rmerge	0.056	0.034	0.866
Rmeas	0.093	0.040
Rpim	0.049	0.021	0.565
Total number of observations	74179
Number of reflections	15771	2043	1809
<I/σ(I)>	21.2
Completeness [%]	96.4	96.4	87.4
Redundancy	3.6	3.6	3.1
CC(1/2)		0.997	0.534

Crystallization Conditions

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