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1amn

TRANSITION STATE ANALOG: ACETYLCHOLINESTERASE COMPLEXED WITH M-(N,N,N-TRIMETHYLAMMONIO)TRIFLUOROACETOPHENONE

Method: X-RAY DIFFRACTION D_max: 76.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1amn
deposition_date	1996-02-13
title	TRANSITION STATE ANALOG: ACETYLCHOLINESTERASE COMPLEXED WITH M-(N,N,N-TRIMETHYLAMMONIO)TRIFLUOROACETOPHENONE
keywords	;HYDROLASE, SERINE ESTERASE, SYNAPSE, MEMBRANE, NERVE, MUSCLE, NEUROTRANSMITTER DEGRADATION, GLYCOPROTEIN, GPI-ANCHOR, ALTERNATIVE SPLICING, HYDROLASE (SERINE ESTERASE) ;; HYDROLASE (SERINE 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	23.60 Å
rg_electron	22.42 Å
i0	54856100.00
molecular_weight	59066.0 kDa
excluded_volume	74277 Å³
envelope_volume	82883 Å³
shell_volume	29724 Å³
envelope_diameter	78.8 Å
shell_rg	30.56 Å
envelope_rg	22.67 Å
shape_rg	22.37 Å
total_rg	23.46 Å
total_atoms	5051
n_residues	526
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	76.1 Å
rg_real	23.44 Å
rg_real_error	0.35 Å
i0_real	5.4860e+07
i0_real_error	7.0200e+05
rg_reciprocal	23.48 Å
i0_reciprocal	54860000.0000
total_estimate	0.8866
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	29.7 Å
skewness	0.150
kurtosis	-0.403
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	16730000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.844; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ACETYLCHOLINESTERASE
formula_weight	60736.5 kDa
ec_number	3.1.1.7
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5348

DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATAC

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYLBENZENE
formula_weight	250.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	99

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6. Citations (2)

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length_a	113.540 Å
length_b	113.540 Å
length_c	137.530 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	0.1880
r_work	0.1880
r_free	0.2350

fit	/app/data/saxs_computation/am/1amn/1amn.fit
pddf	/app/data/pr_computation/am/1amn/1amn.pr.out
profile	/app/data/saxs_computation/am/1amn/1amn.dat