6TJM

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.03320
Spacegroup name	C 2 2 2
Unit cell lengths	62.841, 152.310, 76.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.155 - 1.850
R-factor	0.198
Rwork	0.197
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (3500)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.780	76.780	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.043	0.023	1.259
Rmeas	0.045	0.024	1.317
Rpim	0.013	0.007	0.386
Total number of observations	398455	4860	26753
Number of reflections	31900	409	2329
<I/σ(I)>	24	89.5	1
Completeness [%]	100.0	98.2	100
Redundancy	12.5	11.9	11.5
CC(1/2)	1.000	0.998	0.803

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