Ternary structure of 14-3-3, CRAF R256S NS mutant phosphopeptide (pS259), and compound 78 (1124378)

entry_id	9s2i
deposition_date	2025-07-21
title	Ternary structure of 14-3-3, CRAF R256S NS mutant phosphopeptide (pS259), and compound 78 (1124378)
keywords	PPI, 14-3-3, molecular glue, CRAF, PEPTIDE BINDING PROTEIN; PEPTIDE BINDING PROTEIN
method	X-RAY DIFFRACTION

rg_guinier	20.10 Å
rg_electron	19.29 Å
i0	28083900.00
molecular_weight	26400.0 kDa
excluded_volume	25113 ų
envelope_volume	42140 ų
shell_volume	18628 ų
envelope_diameter	70.6 Å
shell_rg	25.35 Å
envelope_rg	19.85 Å
shape_rg	19.26 Å
total_rg	19.99 Å
total_atoms	1966
n_residues	245
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	68.9 Å
rg_real	20.08 Å
rg_real_error	0.51 Å
i0_real	2.8080e+07
i0_real_error	3.6530e+05
rg_reciprocal	20.08 Å
i0_reciprocal	28080000.0000
total_estimate	0.6617
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	23.6 Å
skewness	0.354
kurtosis	-0.204
angular_range	— – 0.3950 Å−1
current_alpha	0.0000
highest_alpha	5127000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.798; Stabil: 1.000; Sysdev: 0.406; Positv: 1.000; Valcen: 0.986; Smooth: 0.000

Unit Cell

length_a	82.511 Å
length_b	112.822 Å
length_c	63.017 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

Refinement

resolution	1.670 Å
resolution_low	66.600 Å
r_factor	0.1773
r_work	0.1760
r_free	0.2010

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/s2/9s2i/pr_distribution.json
• pr_output /app/data/pr_computation/s2/9s2i/9s2i.pr.out
• pr_plot /app/data/visualization/pr_computation/s2/9s2i/9s2i_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/s2/9s2i/9s2i.dat
• saxs_fit /app/data/saxs_computation/s2/9s2i/9s2i.fit
• saxs_log /app/data/saxs_computation/s2/9s2i/9s2i.log
• saxs_plot /app/data/visualization/saxs_computation/s2/9s2i/9s2i_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/s2/9s2i/9s2i.fit
pddf	/app/data/pr_computation/s2/9s2i/9s2i.pr.out
profile	/app/data/saxs_computation/s2/9s2i/9s2i.dat