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9qfs

Structure of CHIP E3 ubiquitin ligase TPR domain in complex with compound 8.

Method: X-RAY DIFFRACTION D_max: 63.5 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qfs
deposition_date	2025-03-12
last_revision	2025-08-27
title	Structure of CHIP E3 ubiquitin ligase TPR domain in complex with compound 8.
keywords	E3 ubiquitin ligase, LIGASE; LIGASE
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	15.89 Å
rg_electron	15.03 Å
i0	8083360.00
molecular_weight	13737.0 kDa
excluded_volume	13110 Å³
envelope_volume	20497 Å³
shell_volume	11962 Å³
envelope_diameter	59.4 Å
shell_rg	20.30 Å
envelope_rg	15.45 Å
shape_rg	15.03 Å
total_rg	15.80 Å
total_atoms	1037
n_residues	128
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	63.5 Å
rg_real	15.96 Å
rg_real_error	0.38 Å
i0_real	8.0910e+06
i0_real_error	1.0570e+05
rg_reciprocal	15.89 Å
i0_reciprocal	8083000.0000
total_estimate	0.5458
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	18.5 Å
skewness	0.424
kurtosis	0.061
angular_range	— – 0.5000 Å⁻¹
current_alpha	0.2222
highest_alpha	2875000.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.493; Stabil: 0.999; Sysdev: 0.000; Positv: 1.000; Valcen: 0.621; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	E3 ubiquitin-protein ligase CHIP
formula_weight	15635.8 kDa
ec_number	2.3.2.27
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1138

GSHMSPSAQELKEQGNRLFVGRKYPEAAACYGRAITRNPLVAVYYTNRALCYLKMQQHEQALADCRRALELDGQSVKAHFFLGQCQLEMESYDEAIANLQRAYSLAKEQRLNFGDDIPSALRIAKKKRWNSIEERR

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	~{N}-[(4~{R})-4-cyclohexyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-4,5,6,7-tetrakis(fluoranyl)-1~{H}-indole-3-carboxamide
formula_weight	412.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	90

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6. Citations (1)

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length_a	47.286 Å
length_b	71.937 Å
length_c	76.403 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	1.329 Å
resolution_low	39.510 Å
r_factor	0.2004
r_work	0.1998
r_free	0.2130

fit	/app/data/saxs_computation/qf/9qfs/9qfs.fit
pddf	/app/data/pr_computation/qf/9qfs/9qfs.pr.out
profile	/app/data/saxs_computation/qf/9qfs/9qfs.dat

Structure of CHIP E3 ubiquitin ligase TPR domain in complex with compound 8.

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction