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1cfj

METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED BY REACTION WITH O-ISOPROPYLMETHYLPHOSPHONOFLUORIDATE (GB, SARIN)

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	1cfj
deposition_date	1999-03-19
title	METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED BY REACTION WITH O-ISOPROPYLMETHYLPHOSPHONOFLUORIDATE (GB, SARIN)
keywords	CHOLINESTERASE, ORGANOPHOSPHATE, SERINE HYDROLASE, CHEMICAL-WARFARE, 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	23.94 Å
rg_electron	22.61 Å
i0	59527600.00
molecular_weight	60594.0 kDa
excluded_volume	75862 Å³
envelope_volume	85566 Å³
shell_volume	30289 Å³
envelope_diameter	78.1 Å
shell_rg	30.90 Å
envelope_rg	22.97 Å
shape_rg	22.57 Å
total_rg	23.67 Å
total_atoms	4276
n_residues	532
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	23.77 Å
rg_real_error	0.36 Å
i0_real	5.9530e+07
i0_real_error	7.7620e+05
rg_reciprocal	23.81 Å
i0_reciprocal	59530000.0000
total_estimate	0.8916
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.7 Å
skewness	0.151
kurtosis	-0.407
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0000
highest_alpha	16580000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.867; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.994

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (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	4496

DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATAC

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	METHYLPHOSPHONIC ACID ESTER GROUP
formula_weight	96.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	220

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6. Citations (2)

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length_a	111.395 Å
length_b	111.395 Å
length_c	136.623 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	2.600 Å
resolution_low	30.000 Å
r_factor	—
r_work	0.1860
r_free	0.2470

fit	/app/data/saxs_computation/cf/1cfj/1cfj.fit
pddf	/app/data/pr_computation/cf/1cfj/1cfj.pr.out
profile	/app/data/saxs_computation/cf/1cfj/1cfj.dat

METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED BY REACTION WITH O-ISOPROPYLMETHYLPHOSPHONOFLUORIDATE (GB, SARIN)

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