6TL3

Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by a Pyrrolidone1 derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-03
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 2
Unit cell lengths	63.694, 152.232, 76.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.111 - 2.455
R-factor	0.2121
Rwork	0.210
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (3500)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.111	24.040	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.181	0.047	0.647
Rmeas	0.198	0.053	0.703
Rpim	0.078	0.023	0.272
Total number of observations		883	6530
Number of reflections	13893	168	992
<I/σ(I)>	7.7	16.8	2.2
Completeness [%]	99.8	90.8	100
Redundancy	6.2	5.3	6.6
CC(1/2)	0.991	0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.2 M Magnesium chloride hexahydrate, 0.1 M Tris, pH 7.0, 10 % v/v PEG 8000