9S2O

Ternary structure of 14-3-3s, CRAF R256S NS mutant phosphopeptide (pS259), and compound 22 (1083853)

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	P 2 21 21
Unit cell lengths	60.785, 89.360, 117.293
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.030 - 1.800
R-factor	0.19157
Rwork	0.190
R-free	0.21318
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.945
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PDB-REDO

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.780	1.840
High resolution limit [Å]	1.800	1.800
Number of reflections	59256	3489
<I/σ(I)>	13.3
Completeness [%]	98.8
Redundancy	12.4
CC(1/2)	0.997	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES pH=7.1-7.7 0.19 M CaCl2 5% glycerol 24-29% PEG400