9BU1

Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (6'-hydroxy-1'-(4-((1-propylazetidin-3-yl)methoxy)phenyl)-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 EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	102.749, 57.984, 87.621
Unit cell angles	90.00, 103.95, 90.00

Refinement procedure

Resolution	37.060 - 1.750
R-factor	0.1955
Rwork	0.194
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.399
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.033
Number of reflections	50328	2502
<I/σ(I)>	9680
Completeness [%]	99.2
Redundancy	3.7
CC(1/2)	0.998	0.640

Crystallization Conditions

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