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9scm

Crystal structure of Tc AChE with reactivator JDS364 Orthorhombic

Method: X-RAY DIFFRACTION D_max: 129.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9scm
deposition_date	2025-08-11
title	Crystal structure of Tc AChE with reactivator JDS364 Orthorhombic
keywords	Complex, reactivator JDS364, orthorhombic, 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	38.31 Å
rg_electron	38.39 Å
i0	421117000.00
molecular_weight	112830.0 kDa
excluded_volume	109780 Å³
envelope_volume	185670 Å³
shell_volume	42034 Å³
envelope_diameter	136.4 Å
shell_rg	42.13 Å
envelope_rg	38.20 Å
shape_rg	38.37 Å
total_rg	38.58 Å
total_atoms	8558
n_residues	1064
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	129.0 Å
rg_real	38.70 Å
rg_real_error	1.59 Å
i0_real	4.2110e+08
i0_real_error	8.1320e+06
rg_reciprocal	38.46 Å
i0_reciprocal	421000000.0000
total_estimate	0.7298
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	31.5 Å
skewness	0.473
kurtosis	-0.610
angular_range	— – 0.2050 Å⁻¹
current_alpha	0.0000
highest_alpha	63290000.0000
n_real_points	42
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.582; Stabil: 0.989; Sysdev: 1.000; Positv: 1.000; Valcen: 0.771; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Acetylcholinesterase
formula_weight	60194.0 kDa
ec_number	3.1.1.7
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	D0Z0,B
atom_count	9277

SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT

Entity 2 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	424.4 kDa
src_method	man
entity_count	1

Entity 3 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	2-[(oxidanylamino)methyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol
formula_weight	338.4 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	3

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	361

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6. Citations (1)

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length_a	92.060 Å
length_b	107.010 Å
length_c	151.440 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	orthorhombic

resolution	2.400 Å
resolution_low	39.480 Å
r_factor	0.1923
r_work	0.1910
r_free	0.2293

fit	/app/data/saxs_computation/sc/9scm/9scm.fit
pddf	/app/data/pr_computation/sc/9scm/9scm.pr.out
profile	/app/data/saxs_computation/sc/9scm/9scm.dat