7NDO

ER-PRS*(-) (L536S, L372R) in complex with raloxifene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	48.581, 51.787, 57.513
Unit cell angles	97.84, 113.52, 110.42

Refinement procedure

Resolution	42.800 - 1.600
Rwork	0.185
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qxs
RMSD bond length	0.003
RMSD bond angle	0.518
Data reduction software	XDS
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.800	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.052	1.287
Rmeas	0.061	1.499
Rpim	0.031	0.766
Number of reflections	56359	5535
<I/σ(I)>	11.81
Completeness [%]	93.6	92.11
Redundancy	3.7	3.6
CC(1/2)	0.999	0.478

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	0.2 M sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v polyethylene glycol 3,350