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

entry_id	9s2o
deposition_date	2025-07-21
title	Ternary structure of 14-3-3s, CRAF R256S NS mutant phosphopeptide (pS259), and compound 22 (1083853)
keywords	PPI, 14-3-3, molecular glue, CRAF, PEPTIDE BINDING PROTEIN; PEPTIDE BINDING PROTEIN
method	X-RAY DIFFRACTION

rg_guinier	27.46 Å
rg_electron	26.78 Å
i0	104474000.00
molecular_weight	52371.0 kDa
excluded_volume	49782 ų
envelope_volume	87974 ų
shell_volume	27397 ų
envelope_diameter	85.5 Å
shell_rg	34.11 Å
envelope_rg	26.43 Å
shape_rg	26.77 Å
total_rg	27.36 Å
total_atoms	3918
n_residues	490
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	85.2 Å
rg_real	27.41 Å
rg_real_error	0.43 Å
i0_real	1.0450e+08
i0_real_error	1.5970e+06
rg_reciprocal	27.43 Å
i0_reciprocal	104500000.0000
total_estimate	0.9125
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	29.4 Å
skewness	0.198
kurtosis	-0.686
angular_range	— – 0.2900 Å−1
current_alpha	0.0000
highest_alpha	12270000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.970; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.962

Unit Cell

length_a	60.785 Å
length_b	89.360 Å
length_c	117.293 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	P 2 21 21
int_tables_number	18
crystal_system	—

Refinement

resolution	1.800 Å
resolution_low	54.030 Å
r_factor	0.1916
r_work	0.1904
r_free	0.2132

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/s2/9s2o/pr_distribution.json
• pr_output /app/data/pr_computation/s2/9s2o/9s2o.pr.out
• pr_plot /app/data/visualization/pr_computation/s2/9s2o/9s2o_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/s2/9s2o/9s2o.dat
• saxs_fit /app/data/saxs_computation/s2/9s2o/9s2o.fit
• saxs_log /app/data/saxs_computation/s2/9s2o/9s2o.log
• saxs_plot /app/data/visualization/saxs_computation/s2/9s2o/9s2o_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/s2/9s2o/9s2o.fit
pddf	/app/data/pr_computation/s2/9s2o/9s2o.pr.out
profile	/app/data/saxs_computation/s2/9s2o/9s2o.dat