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1e3q

TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH BW284C51

Method: X-RAY DIFFRACTION D_max: 76.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e3q
deposition_date	2000-06-21
title	TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH BW284C51
keywords	SERINE HYDROLASE, HYDROLASE, INHIBITOR; 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	24.22 Å
rg_electron	22.83 Å
i0	59856600.00
molecular_weight	61208.0 kDa
excluded_volume	76779 Å³
envelope_volume	87185 Å³
shell_volume	30683 Å³
envelope_diameter	79.4 Å
shell_rg	31.06 Å
envelope_rg	23.08 Å
shape_rg	22.78 Å
total_rg	23.88 Å
total_atoms	4321
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	76.3 Å
rg_real	24.05 Å
rg_real_error	0.36 Å
i0_real	5.9860e+07
i0_real_error	7.3120e+05
rg_reciprocal	24.09 Å
i0_reciprocal	59860000.0000
total_estimate	0.6865
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	31.0 Å
skewness	0.145
kurtosis	-0.407
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0000
highest_alpha	17120000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.879; Stabil: 1.000; Sysdev: 0.101; Positv: 1.000; Valcen: 0.989; Smooth: 0.993

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	4459

DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSS

Entity 2 non-polymer

description	4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
formula_weight	406.6 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	man
entity_count	3

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	128

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6. Citations (3)

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length_a	114.000 Å
length_b	114.000 Å
length_c	138.200 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	2.850 Å
resolution_low	18.940 Å
r_factor	0.1900
r_work	0.1900
r_free	0.2340

fit	/app/data/saxs_computation/e3/1e3q/1e3q.fit
pddf	/app/data/pr_computation/e3/1e3q/1e3q.pr.out
profile	/app/data/saxs_computation/e3/1e3q/1e3q.dat

TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH BW284C51

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