8B2I

Ternary structure of 14-3-3s, ERRg phosphopeptide and dual-reactive compound 4

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	2021-11-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033220
Spacegroup name	C 2 2 21
Unit cell lengths	82.563, 111.968, 62.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.570 - 1.400
R-factor	0.1645
Rwork	0.164
R-free	0.17760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y1d
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.570	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	57081	2785
<I/σ(I)>	27.7	9.3
Completeness [%]	99.7
Redundancy	13.3
CC(1/2)	0.999	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M Hepes pH 7.5, 0.19 M CaCl2, 26% PEG400, 5% glycerol