7QVJ

ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97622
Spacegroup name	C 1 2 1
Unit cell lengths	106.900, 51.790, 85.510
Unit cell angles	90.00, 93.86, 90.00

Refinement procedure

Resolution	43.910 - 1.680
R-factor	0.205
Rwork	0.205
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6suo
RMSD bond length	0.009
RMSD bond angle	1.230
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.910	1.720
High resolution limit [Å]	1.680	1.680
Rmerge	0.041	0.877
Rmeas	0.057	0.982
Rpim	0.039	0.783
Number of reflections	50941	3623
<I/σ(I)>	11	1.2
Completeness [%]	95.6	92
Redundancy	3.3	2.9
CC(1/2)	0.998	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350, magnesium chloride