6PSJ

Bazedoxifene in Complex with Y537S Estrogen Receptor Alpha Ligand Binding Domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2018-04-16
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	103.195, 56.491, 87.627
Unit cell angles	90.00, 104.32, 90.00

Refinement procedure

Resolution	29.140 - 1.800
Rwork	0.185
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w9d
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rpim	0.087	0.495
Number of reflections	43172	1889
<I/σ(I)>	18.76	9.06
Completeness [%]	95.0	82.8
Redundancy	3.6	2.9
CC(1/2)		0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	PEG 8000, magnesium chloride