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9w11

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with beta-zearalenol

Method: X-RAY DIFFRACTION D_max: 70.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9w11
deposition_date	2025-07-25
last_revision	2026-03-18
title	Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with beta-zearalenol
keywords	beta-zearalenol, ER-alpha, TRANSCRIPTION; TRANSCRIPTION
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	23.53 Å
rg_electron	22.33 Å
i0	51120700.00
molecular_weight	57223.0 kDa
excluded_volume	72396 Å³
envelope_volume	83519 Å³
shell_volume	29906 Å³
envelope_diameter	72.9 Å
shell_rg	30.27 Å
envelope_rg	22.49 Å
shape_rg	22.36 Å
total_rg	23.16 Å
total_atoms	3999
n_residues	495
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	70.0 Å
rg_real	23.34 Å
rg_real_error	0.31 Å
i0_real	5.1120e+07
i0_real_error	6.0280e+05
rg_reciprocal	23.39 Å
i0_reciprocal	51120000.0000
total_estimate	0.9071
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	29.5 Å
skewness	0.088
kurtosis	-0.523
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	13890000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.942; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.974; Smooth: 0.988

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Estrogen receptor
formula_weight	29701.0 kDa
mutation	Y537S
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4221

GAGAGSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAPTSAILHRLLQ

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	(3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
formula_weight	320.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	nat
entity_count	2

Entity 5 non-polymer

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

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	215

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6. Citations (1)

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length_a	52.558 Å
length_b	102.254 Å
length_c	196.003 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	1.830 Å
resolution_low	24.750 Å
r_factor	0.1814
r_work	0.1792
r_free	0.2257

fit	/app/data/saxs_computation/w1/9w11/9w11.fit
pddf	/app/data/pr_computation/w1/9w11/9w11.pr.out
profile	/app/data/saxs_computation/w1/9w11/9w11.dat