6DF6

Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	93
Detector technology	CCD
Collection date	2015-02-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00004
Spacegroup name	P 1
Unit cell lengths	53.386, 58.857, 94.046
Unit cell angles	79.75, 75.42, 63.10

Refinement procedure

Resolution	35.000 - 2.500
R-factor	0.221
Rwork	0.218
R-free	0.27270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.112
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	30.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.077	0.039	0.464
Rmeas	0.108	0.055	0.656
Rpim	0.077	0.039	0.464
Number of reflections	27230	3202	810
<I/σ(I)>	6.3
Completeness [%]	81.1	95.6	24.2
Redundancy	1.7	1.8	1.2
CC(1/2)		0.995	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	grid of PEG 3350 vs. MgCl2 with a buffer of Bis-TRIS at pH 6-6.5