8VSM

Ternary structure of 14-3-3 sigma, ARAF phosphopeptide (pS214) and compound 78 (1124378)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-12
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967697
Spacegroup name	C 2 2 21
Unit cell lengths	82.357, 112.784, 63.163
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.390 - 1.500
R-factor	0.1873
Rwork	0.186
R-free	0.21327
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.882
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PDB-REDO (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.390	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	47407	2341
<I/σ(I)>	16.4	2.3
Completeness [%]	100.0
Redundancy	13.7
CC(1/2)	0.998	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	PEG4000, HEPES, CaCl2, glycerol