7RS1

Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-22
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	53.580, 58.768, 93.153
Unit cell angles	86.71, 75.09, 62.87

Refinement procedure

Resolution	89.800 - 1.590
R-factor	0.1876
Rwork	0.186
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 2QXS
RMSD bond length	0.013
RMSD bond angle	1.489
Data reduction software	AutoProcess
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.900	1.730
High resolution limit [Å]	1.590	1.590
Number of reflections	93507	4676
<I/σ(I)>	17.1
Completeness [%]	91.4
Redundancy	7.9
CC(1/2)	0.999	0.486

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		298	20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl