9S2P

Ternary structure of 14-3-3s, CRAF V263A 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	C 2 2 21
Unit cell lengths	81.528, 111.434, 62.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.800 - 1.500
R-factor	0.1801
Rwork	0.179
R-free	0.19714
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.848
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]	65.800	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	45619	2258
<I/σ(I)>	11.3
Completeness [%]	99.2
Redundancy	7.8
CC(1/2)	0.997	0.757

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