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9scn

Crystal structure of Tc AChE with reactivator JDS364 Monoclinic

Method: X-RAY DIFFRACTION D_max: 154.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9scn
deposition_date	2025-08-11
title	Crystal structure of Tc AChE with reactivator JDS364 Monoclinic
keywords	Complex, reactivator JDS364, monoclinic, 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	47.75 Å
rg_electron	47.26 Å
i0	1642150000.00
molecular_weight	226010.0 kDa
excluded_volume	219640 Å³
envelope_volume	408570 Å³
shell_volume	70406 Å³
envelope_diameter	161.6 Å
shell_rg	53.59 Å
envelope_rg	45.88 Å
shape_rg	47.24 Å
total_rg	47.46 Å
total_atoms	17135
n_residues	2128
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	154.1 Å
rg_real	47.56 Å
rg_real_error	1.17 Å
i0_real	1.6420e+09
i0_real_error	2.8840e+07
rg_reciprocal	47.75 Å
i0_reciprocal	1643000000.0000
total_estimate	0.8815
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	70.0 Å
skewness	0.085
kurtosis	-0.613
angular_range	— – 0.1650 Å⁻¹
current_alpha	0.0000
highest_alpha	193500000.0000
n_real_points	34
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.863; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.867

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Acetylcholinesterase
formula_weight	60194.0 kDa
ec_number	3.1.1.7
src_method	nat
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	17747

SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT

Entity 2 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	syn
entity_count	9

Entity 3 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 4 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	4

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	547

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6. Citations (1)

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length_a	99.506 Å
length_b	121.964 Å
length_c	123.005 Å
angle_alpha	90.00 °
angle_beta	102.58 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	2.400 Å
resolution_low	39.670 Å
r_factor	0.1880
r_work	0.1854
r_free	0.2363

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

Crystal structure of Tc AChE with reactivator JDS364 Monoclinic

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