7RNM

Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 2-(2-Chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)isoindolin-5-ol and GRIP Peptide

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	CCD
Collection date	2021-07-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	56.094, 83.456, 58.420
Unit cell angles	90.00, 108.52, 90.00

Refinement procedure

Resolution	46.440 - 1.900
R-factor	0.1872
Rwork	0.185
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d0f
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	39739	1935
<I/σ(I)>	3785
Completeness [%]	99.7
Redundancy	3.7
CC(1/2)	1.000	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG 3350, MgCl2