8B2K

Ternary structure of 14-3-3s, RND3 phosphopeptide and dual-reactive compound 10

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	2022-03-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033200
Spacegroup name	C 2 2 21
Unit cell lengths	82.431, 112.183, 62.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.560 - 1.400
R-factor	0.1672
Rwork	0.167
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y1d
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	57171	34011
<I/σ(I)>	41.5	17.6
Completeness [%]	99.9
Redundancy	13.3
CC(1/2)	0.999	0.995

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, 26% PEG400, 5% glycerol