9BQE

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

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)	0.99
Spacegroup name	C 1 2 1
Unit cell lengths	103.177, 56.944, 87.716
Unit cell angles	90.00, 104.53, 90.00

Refinement procedure

Resolution	40.600 - 1.980
R-factor	0.2199
Rwork	0.217
R-free	0.26650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.077
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.068
Number of reflections	37473	2040
<I/σ(I)>	454
Completeness [%]	99.0
Redundancy	3.7
CC(1/2)	0.996	0.880

Crystallization Conditions

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