8BJN

Ternary structure of 14-3-3s, ERRg phosphopeptide and dual-reactive compound 6

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 EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	82.509, 112.272, 62.568
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.560 - 1.400
R-factor	0.1678
Rwork	0.167
R-free	0.17550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y1d
RMSD bond length	0.006
RMSD bond angle	0.904
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	1.430
High resolution limit [Å]	1.400	1.400
Number of reflections	57150	2764
<I/σ(I)>	37.2	12.2
Completeness [%]	99.8
Redundancy	13.3
CC(1/2)	1.000	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M Hepes pH 7.1, 0.19 M CaCl2, 25% PEG400, 5% glycerol