7PWZ

Crystal structure of 14-3-3 sigma in complex with a C-terminal Estrogen Receptoralpha phosphopeptide, stabilised by Pyrrolidone1 derivative 228

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-11
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 2
Unit cell lengths	64.173, 151.615, 78.945
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.730 - 2.500
R-factor	0.2466
Rwork	0.244
R-free	0.29800
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 (2.8.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.730	29.730	2.540
High resolution limit [Å]	2.500	6.760	2.500
Rmeas	0.177	0.049	0.681
Rpim	0.071	0.021	0.271
Total number of observations	80982	3810	3832
Number of reflections	13499	757	619
<I/σ(I)>	6	9.1	1.7
Completeness [%]	98.4	99.9	92.1
Redundancy	6	5	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1 : 1 (v/v) 0.1 M Tris, pH 7.0, 0.2 magnesium chloride hexahydrate and 10 % v/v PEG 8000