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13sq

PanDDA analysis group deposition -- IDOL RING domain in complex with Z369936976

Method: X-RAY DIFFRACTION D_max: 66.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13sq
deposition_date	2025-10-10
last_revision	2025-12-10
title	PanDDA analysis group deposition -- IDOL RING domain in complex with Z369936976
keywords	Diamond I04-1 fragment screening, PanDDA, XChemExplorer, E3, ubiquitin, Zinc finger, RING, 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	21.30 Å
rg_electron	20.33 Å
i0	23546300.00
molecular_weight	33237.0 kDa
excluded_volume	40090 Å³
envelope_volume	50570 Å³
shell_volume	20808 Å³
envelope_diameter	68.2 Å
shell_rg	26.82 Å
envelope_rg	20.55 Å
shape_rg	20.34 Å
total_rg	21.14 Å
total_atoms	2253
n_residues	284
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	66.0 Å
rg_real	21.18 Å
rg_real_error	0.39 Å
i0_real	2.3550e+07
i0_real_error	2.9750e+05
rg_reciprocal	21.20 Å
i0_reciprocal	23550000.0000
total_estimate	0.9085
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.2 Å
skewness	0.146
kurtosis	-0.459
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	1970000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.940; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.989

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	E3 ubiquitin-protein ligase MYLIP
formula_weight	8820.4 kDa
ec_number	2.3.2.27
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	2776

SQQTRVLQEKLRKLKEAMLCMVCCEEEINSTFCPCGHTVCCESCAAQLQSCPVCRSRVEHVQHVYLPTHTSLLNLTVI

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	8

Entity 3 non-polymer

description	N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
formula_weight	209.2 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	320

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6. Citations (1)

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length_a	44.306 Å
length_b	47.717 Å
length_c	70.640 Å
angle_alpha	90.00 °
angle_beta	90.83 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.301 Å
resolution_low	18.960 Å
r_factor	0.1757
r_work	0.1745
r_free	0.2002

fit	/app/data/saxs_computation/3s/13sq/13sq.fit
pddf	/app/data/pr_computation/3s/13sq/13sq.pr.out
profile	/app/data/saxs_computation/3s/13sq/13sq.dat