14-3-3sigma protein binding to macrocycle 2

entry_id	9sa9
deposition_date	2025-08-07
title	14-3-3sigma protein binding to macrocycle 2
keywords	Protein-peptide interaction, macrocyclic peptides, PROTEIN BINDING; PROTEIN BINDING
method	X-RAY DIFFRACTION

rg_guinier	27.82 Å
rg_electron	27.20 Å
i0	93483200.00
molecular_weight	49856.0 kDa
excluded_volume	47658 ų
envelope_volume	86253 ų
shell_volume	26847 ų
envelope_diameter	88.5 Å
shell_rg	34.19 Å
envelope_rg	26.75 Å
shape_rg	27.18 Å
total_rg	27.79 Å
total_atoms	3741
n_residues	462
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	86.9 Å
rg_real	27.82 Å
rg_real_error	0.65 Å
i0_real	9.3480e+07
i0_real_error	1.2740e+06
rg_reciprocal	27.82 Å
i0_reciprocal	93480000.0000
total_estimate	0.9071
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	30.5 Å
skewness	0.252
kurtosis	-0.671
angular_range	— – 0.2850 Å−1
current_alpha	0.0000
highest_alpha	9904000.0000
n_real_points	58
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.965; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.963; Smooth: 0.929

Unit Cell

length_a	63.308 Å
length_b	70.401 Å
length_c	128.166 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

Refinement

resolution	1.600 Å
resolution_low	47.440 Å
r_factor	0.1742
r_work	0.1727
r_free	0.2010

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/sa/9sa9/pr_distribution.json
• pr_output /app/data/pr_computation/sa/9sa9/9sa9.pr.out
• pr_plot /app/data/visualization/pr_computation/sa/9sa9/9sa9_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/sa/9sa9/9sa9.dat
• saxs_fit /app/data/saxs_computation/sa/9sa9/9sa9.fit
• saxs_log /app/data/saxs_computation/sa/9sa9/9sa9.log
• saxs_plot /app/data/visualization/saxs_computation/sa/9sa9/9sa9_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/sa/9sa9/9sa9.fit
pddf	/app/data/pr_computation/sa/9sa9/9sa9.pr.out
profile	/app/data/saxs_computation/sa/9sa9/9sa9.dat