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9r6i

Crystal structure of PPARgamma in complex with the bisphenol derivative BPS4BE

Method: X-RAY DIFFRACTION D_max: 71.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r6i
deposition_date	2025-05-12
title	Crystal structure of PPARgamma in complex with the bisphenol derivative BPS4BE
keywords	Nuclear receptor, Peroxisome proliferator-activated receptor gamma, 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	20.10 Å
rg_electron	19.22 Å
i0	30594200.00
molecular_weight	28970.0 kDa
excluded_volume	28333 Å³
envelope_volume	45618 Å³
shell_volume	20009 Å³
envelope_diameter	71.8 Å
shell_rg	25.44 Å
envelope_rg	19.47 Å
shape_rg	19.18 Å
total_rg	19.96 Å
total_atoms	2195
n_residues	275
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	71.1 Å
rg_real	20.05 Å
rg_real_error	0.57 Å
i0_real	3.0590e+07
i0_real_error	4.6100e+05
rg_reciprocal	20.06 Å
i0_reciprocal	30590000.0000
total_estimate	0.8534
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.4 Å
skewness	0.342
kurtosis	-0.206
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	7040000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.702; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Peroxisome proliferator-activated receptor gamma
formula_weight	31863.0 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2400

GSHMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY

Source

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

Entity 2 non-polymer

description	4-(4-phenylmethoxyphenyl)sulfonylphenol
formula_weight	340.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	196

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6. Citations (1)

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length_a	65.666 Å
length_b	65.666 Å
length_c	157.354 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 21 2
int_tables_number	96
crystal_system	tetragonal

resolution	1.700 Å
resolution_low	46.430 Å
r_factor	0.1983
r_work	0.1967
r_free	0.2288

fit	/app/data/saxs_computation/r6/9r6i/9r6i.fit
pddf	/app/data/pr_computation/r6/9r6i/9r6i.pr.out
profile	/app/data/saxs_computation/r6/9r6i/9r6i.dat

Crystal structure of PPARgamma in complex with the bisphenol derivative BPS4BE

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