Crystal structure of MTH1 in complex with acoramidis

Method: X-RAY DIFFRACTION D_max: 72.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9xrj
deposition_date	2025-11-19
last_revision	2026-04-01
title	Crystal structure of MTH1 in complex with acoramidis
keywords	inhibitor, drug repositioning, HYDROLASE; HYDROLASE
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	22.38 Å
rg_electron	21.47 Å
i0	21974500.00
molecular_weight	36499.0 kDa
excluded_volume	45984 Å³
envelope_volume	54067 Å³
shell_volume	21654 Å³
envelope_diameter	72.5 Å
shell_rg	27.53 Å
envelope_rg	21.45 Å
shape_rg	21.45 Å
total_rg	22.34 Å
total_atoms	2578
n_residues	312
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	72.6 Å
rg_real	22.40 Å
rg_real_error	0.45 Å
i0_real	2.1970e+07
i0_real_error	3.3120e+05
rg_reciprocal	22.40 Å
i0_reciprocal	21970000.0000
total_estimate	0.8868
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.2 Å
skewness	0.410
kurtosis	-0.315
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	7136000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.849; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.983

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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6. Citations (1)

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length_a	46.320 Å
length_b	47.460 Å
length_c	123.860 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.860 Å
resolution_low	43.390 Å
r_factor	0.1838
r_work	0.1812
r_free	0.2323

description	Oxidized purine nucleoside triphosphate hydrolase
formula_weight	18027.5 kDa
ec_number	3.6.1.56,3.6.1.-
src_method	man
entity_count	2

type	polypeptide(L)
strand_id	A,B
atom_count	2850

Crystal structure of MTH1 in complex with acoramidis

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Source

Entity 2 non-polymer

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

description	3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
formula_weight	292.3 kDa
src_method	syn
entity_count	2

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	248

fit	/app/data/saxs_computation/xr/9xrj/9xrj.fit
pddf	/app/data/pr_computation/xr/9xrj/9xrj.pr.out
profile	/app/data/saxs_computation/xr/9xrj/9xrj.dat