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9y8k

Crystal structure of the Kelch domain of human KLHL12 with compound 7k

Method: X-RAY DIFFRACTION D_max: 64.5 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9y8k
deposition_date	2025-09-11
title	Crystal structure of the Kelch domain of human KLHL12 with compound 7k
keywords	E3 ligase, fragment-based drug discovery, PROTAC, 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	18.47 Å
rg_electron	17.51 Å
i0	33225600.00
molecular_weight	29295.0 kDa
excluded_volume	28011 Å³
envelope_volume	43108 Å³
shell_volume	19923 Å³
envelope_diameter	56.6 Å
shell_rg	24.47 Å
envelope_rg	17.64 Å
shape_rg	17.49 Å
total_rg	18.23 Å
total_atoms	2204
n_residues	287
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	64.5 Å
rg_real	18.32 Å
rg_real_error	0.41 Å
i0_real	3.3230e+07
i0_real_error	4.4550e+05
rg_reciprocal	18.34 Å
i0_reciprocal	33230000.0000
total_estimate	0.5990
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	24.7 Å
skewness	0.034
kurtosis	-0.537
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	15040000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.669; Stabil: 1.000; Sysdev: 0.259; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Kelch-like protein 12
formula_weight	32148.9 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2583

GSHMGSANEVLLVVGGFGSQQSPIDVVEKYDPKTQEWSFLPSITRKRRYVASVSLHDRIYVIGGYDGRSRLSSVECLDYTADEDGVWYSVAPMNVRRGLAGATTLGDMIYVSGGFDGSRRHTSMERYDPNIDQWSMLGDMQTAREGAGLVVASGVIYCLGGYDGLNILNSVEKYDPHTGHWTNVTPMATKRSGAGVALLNDHIYVVGGFDGTAHLSSVEAYNIRTDSWTTVTSMTTPRCYVGATVLRGRLYAIAGYDGNSLLSSIECYDPIIDSWEVVTSMGTQRCDAGVCVLRE

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
formula_weight	383.7 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	379

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6. Citations (1)

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length_a	80.064 Å
length_b	80.064 Å
length_c	76.475 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	tetragonal

resolution	1.270 Å
resolution_low	27.650 Å
r_factor	0.1814
r_work	0.1808
r_free	0.1914

fit	/app/data/saxs_computation/y8/9y8k/9y8k.fit
pddf	/app/data/pr_computation/y8/9y8k/9y8k.pr.out
profile	/app/data/saxs_computation/y8/9y8k/9y8k.dat

Crystal structure of the Kelch domain of human KLHL12 with compound 7k

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