6V87

Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-Hydroxytamoxifen

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	2019-04-10
Detector	MAR CCD 165 mm
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	104.201, 55.067, 97.479
Unit cell angles	90.00, 113.48, 90.00

Refinement procedure

Resolution	39.000 - 2.400
R-factor	0.2452
Rwork	0.242
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q50
RMSD bond length	0.006
RMSD bond angle	0.694
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.380	2.380
Rmerge	0.060	0.370
Number of reflections	19734	977
<I/σ(I)>	2.83
Completeness [%]	96.7	96.5
Redundancy	3.1	2.8
CC(1/2)	0.912	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	PEG 3,350, MgCl2, Tris