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9v13

Crystal structure of ACAT2 in complex with ZH-2-077

Method: X-RAY DIFFRACTION D_max: 84.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9v13
deposition_date	2025-05-19
last_revision	2026-06-10
title	Crystal structure of ACAT2 in complex with ZH-2-077
keywords	thiolase, steroid biosynthesis, CoA, TRANSFERASE; TRANSFERASE
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	26.67 Å
rg_electron	25.83 Å
i0	214636000.00
molecular_weight	76490.0 kDa
excluded_volume	73217 Å³
envelope_volume	120610 Å³
shell_volume	37178 Å³
envelope_diameter	90.2 Å
shell_rg	34.83 Å
envelope_rg	26.31 Å
shape_rg	25.85 Å
total_rg	26.44 Å
total_atoms	5769
n_residues	788
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	84.0 Å
rg_real	26.58 Å
rg_real_error	0.39 Å
i0_real	2.1460e+08
i0_real_error	2.7600e+06
rg_reciprocal	26.61 Å
i0_reciprocal	214600000.0000
total_estimate	0.8971
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	31.3 Å
skewness	0.286
kurtosis	-0.362
angular_range	— – 0.2950 Å⁻¹
current_alpha	0.0000
highest_alpha	40650000.0000
n_real_points	60
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.898; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.964

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Acetyl-CoA acetyltransferase, cytosolic
formula_weight	42466.9 kDa
ec_number	2.3.1.9
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5831

MDAGSDPVVIVSAARTIIGSFNGALAAVPVQDLGSTVIKEVLKRATVAPEDVSEVIFGHVLAAGCGQNPVRQASVGAGIPYSVPAWSCQMICGSGLKAVCLAVQSIGIGDSSIVVAGGMENMSKAPHLAYLRTGVKIGEMPLTDSILCDGLTDAFHNCHMGITAENVAKKWQVSREDQDKVAVLSQNRTENAQKAGHFDKEIVPVLVSTRKGLIEVKTDEFPRHGSNIEAMSKLKPYFLTDGTGTVTPANASGINDGAAAVVLMKKSEADKRGLTPLARIVSWSQVGVEPSIMGIGPIPAIKQAVTKAGWSLEDVDIFEINEAFAAVSAAIVKELGLNPEKVNIEGGAIALGHPLGASGCRILVTLLHTLERMGRSRGVAALCIGGGMGIAMCVQRELEHHHHHH

Source

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

Entity 2 non-polymer

description	~{N}-(2-phenylethyl)-4-purin-7-ylsulfonyl-benzamide
formula_weight	407.4 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	62

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6. Citations (1)

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length_a	114.306 Å
length_b	128.337 Å
length_c	128.526 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	2.500 Å
resolution_low	28.590 Å
r_factor	0.1934
r_work	0.1910
r_free	0.2372

fit	/app/data/saxs_computation/v1/9v13/9v13.fit
pddf	/app/data/pr_computation/v1/9v13/9v13.pr.out
profile	/app/data/saxs_computation/v1/9v13/9v13.dat

Crystal structure of ACAT2 in complex with ZH-2-077

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