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1acj

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

Method: X-RAY DIFFRACTION D_max: 73.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1acj
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	23.53 Å
rg_electron	22.36 Å
i0	52113900.00
molecular_weight	58113.0 kDa
excluded_volume	73330 Å³
envelope_volume	81745 Å³
shell_volume	29463 Å³
envelope_diameter	79.2 Å
shell_rg	30.42 Å
envelope_rg	22.58 Å
shape_rg	22.31 Å
total_rg	23.41 Å
total_atoms	4110
n_residues	528
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	73.6 Å
rg_real	23.37 Å
rg_real_error	0.44 Å
i0_real	5.2110e+07
i0_real_error	6.9990e+05
rg_reciprocal	23.41 Å
i0_reciprocal	52120000.0000
total_estimate	0.8141
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	29.9 Å
skewness	0.153
kurtosis	-0.382
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	14660000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.870; Stabil: 0.994; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; 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	4192

DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATET

Source

organism	Torpedo californica
common_name	Pacific electric ray
ncbi_taxonomy_id	7787

Entity 2 non-polymer

description	TACRINE
formula_weight	198.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	82

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6. Citations (2)

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length_a	113.700 Å
length_b	113.700 Å
length_c	138.100 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	0.1950
r_work	0.1950
r_free	—

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