6WOK

Crystal structure of estrogen receptor alpha in complex with receptor degrader 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	93
Detector technology	PIXEL
Collection date	2015-04-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	53.609, 59.102, 94.718
Unit cell angles	86.61, 74.78, 63.29

Refinement procedure

Resolution	38.449 - 2.309
R-factor	0.1753
Rwork	0.172
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NA
RMSD bond length	0.008
RMSD bond angle	1.084
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.046	0.039	0.310
Rmeas	0.065	0.055	0.439
Rpim	0.046	0.039	0.310
Total number of observations	50113
Number of reflections	32320	1852	1453
<I/σ(I)>	8.8
Completeness [%]	73.7	84.1	65.2
Redundancy	1.6	1.8	1.4
CC(1/2)		0.994	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	25-35% PEG 3,350 0.1 M Bis-Tris (pH 6.1-6.5) 150-300 mM MgCl2