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1e66

STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH (-)-HUPRINE X AT 2.1A RESOLUTION

Method: X-RAY DIFFRACTION D_max: 75.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e66
deposition_date	2000-08-08
title	STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH (-)-HUPRINE X AT 2.1A RESOLUTION
keywords	;CHOLINESTERASE, HUPRINE X, ALZHEIMER'S DISEASE, CHEMICAL HYBRID, 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	23.87 Å
rg_electron	22.56 Å
i0	56056700.00
molecular_weight	59531.0 kDa
excluded_volume	74808 Å³
envelope_volume	84955 Å³
shell_volume	30173 Å³
envelope_diameter	77.8 Å
shell_rg	30.82 Å
envelope_rg	22.88 Å
shape_rg	22.52 Å
total_rg	23.63 Å
total_atoms	4206
n_residues	533
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	75.9 Å
rg_real	23.70 Å
rg_real_error	0.47 Å
i0_real	5.6060e+07
i0_real_error	7.7250e+05
rg_reciprocal	23.74 Å
i0_reciprocal	56060000.0000
total_estimate	0.8105
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	30.8 Å
skewness	0.150
kurtosis	-0.398
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	15970000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.851; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ACETYLCHOLINESTERASE
formula_weight	61325.1 kDa
ec_number	3.1.1.7
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4818

DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSS

Entity 2 non-polymer

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

Entity 3 non-polymer

description	3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE
formula_weight	298.8 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	497

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6. Citations (1)

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length_a	112.335 Å
length_b	112.335 Å
length_c	138.165 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	2.100 Å
resolution_low	29.420 Å
r_factor	0.1770
r_work	0.1770
r_free	0.2050

fit	/app/data/saxs_computation/e6/1e66/1e66.fit
pddf	/app/data/pr_computation/e6/1e66/1e66.pr.out
profile	/app/data/saxs_computation/e6/1e66/1e66.dat

STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH (-)-HUPRINE X AT 2.1A RESOLUTION

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