6CHW

Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	120
Detector technology	CCD
Collection date	2014-10-25
Detector	RAYONIX MX225-HS
Wavelength(s)	0.9787
Spacegroup name	P 65 2 2
Unit cell lengths	58.735, 58.735, 274.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.470 - 1.890
R-factor	0.20239
Rwork	0.200
R-free	0.25694
RMSD bond length	0.019
RMSD bond angle	2.043
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.085	0.061	0.888
Rmeas	0.088	0.063	0.917
Rpim	0.023	0.017	0.229
Total number of observations	456399
Number of reflections	29591	3313	2855
<I/σ(I)>	8.6
Completeness [%]	100.0	99.7	100
Redundancy	15.4	13.6	15.9
CC(1/2)		0.997	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	6-12% PEG 3350, 50-150 mM MgCL2, 0.1 M imidazole pH 7.1