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1acl

QUATERNARY LIGAND BINDING TO AROMATIC RESIDUES IN THE ACTIVE-SITE GORGE OF ACETYLCHOLINESTERASE

Method: X-RAY DIFFRACTION D_max: 75.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1acl
deposition_date	1993-08-18
title	QUATERNARY LIGAND BINDING TO AROMATIC RESIDUES IN THE ACTIVE-SITE GORGE OF ACETYLCHOLINESTERASE
keywords	HYDROLASE(CARBOXYLIC ESTERASE); HYDROLASE(CARBOXYLIC ESTERASE)
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	23.57 Å
rg_electron	22.35 Å
i0	52649800.00
molecular_weight	58411.0 kDa
excluded_volume	73761 Å³
envelope_volume	81373 Å³
shell_volume	29347 Å³
envelope_diameter	80.1 Å
shell_rg	30.43 Å
envelope_rg	22.61 Å
shape_rg	22.30 Å
total_rg	23.40 Å
total_atoms	4128
n_residues	527
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	75.3 Å
rg_real	23.42 Å
rg_real_error	0.43 Å
i0_real	5.2650e+07
i0_real_error	6.3280e+05
rg_reciprocal	23.46 Å
i0_reciprocal	52650000.0000
total_estimate	0.8093
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	29.4 Å
skewness	0.156
kurtosis	-0.382
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	14540000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.844; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	ACETYLCHOLINESTERASE
formula_weight	60792.5 kDa
ec_number	3.1.1.7
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4194

DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATET

Source

organism	Torpedo californica
common_name	Pacific electric ray
ncbi_taxonomy_id	7787

Entity 2 non-polymer

description	DECAMETHONIUM ION
formula_weight	258.5 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	66

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6. Citations (2)

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length_a	113.050 Å
length_b	113.050 Å
length_c	137.500 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	2.800 Å
resolution_low	8.000 Å
r_factor	0.1990
r_work	0.1990
r_free	—

fit	/app/data/saxs_computation/ac/1acl/1acl.fit
pddf	/app/data/pr_computation/ac/1acl/1acl.pr.out
profile	/app/data/saxs_computation/ac/1acl/1acl.dat