9BPX

Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (1'-(4-((1-butylpyrrolidin-3-yl)methoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	101.731, 58.294, 87.011
Unit cell angles	90.00, 103.52, 90.00

Refinement procedure

Resolution	45.630 - 2.200
R-factor	0.1875
Rwork	0.186
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rpim	0.068
Number of reflections	24826	1248
<I/σ(I)>	1894.37
Completeness [%]	98.1
Redundancy	3.7
CC(1/2)	0.999	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG 3,350, MgCl2