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1djr

HEAT-LABILE ENTEROTOXIN B-PENTAMER COMPLEXED WITH M-CARBOXYPHENYL-ALPHA-D-GALACTOSE

Method: X-RAY DIFFRACTION D_max: 71.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1djr
deposition_date	1999-12-03
title	HEAT-LABILE ENTEROTOXIN B-PENTAMER COMPLEXED WITH M-CARBOXYPHENYL-ALPHA-D-GALACTOSE
keywords	AB5 TOXINS, CELL RECOGNITION, SIX-STRANDED ANTIPARALLEL BETA-SHEET, TOXIN; TOXIN
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	24.57 Å
rg_electron	23.31 Å
i0	59524000.00
molecular_weight	60309.0 kDa
excluded_volume	75612 Å³
envelope_volume	87157 Å³
shell_volume	30041 Å³
envelope_diameter	73.0 Å
shell_rg	31.04 Å
envelope_rg	23.13 Å
shape_rg	23.33 Å
total_rg	24.09 Å
total_atoms	4211
n_residues	515
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	71.2 Å
rg_real	24.38 Å
rg_real_error	0.26 Å
i0_real	5.9520e+07
i0_real_error	6.1200e+05
rg_reciprocal	24.43 Å
i0_reciprocal	59530000.0000
total_estimate	0.9170
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	31.7 Å
skewness	0.073
kurtosis	-0.637
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0000
highest_alpha	25580000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.981; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.984

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	HEAT-LABILE ENTEROTOXIN
formula_weight	11807.5 kDa
src_method	man
entity_count	5

Polymer

type	polypeptide(L)
strand_id	D,E,F,G,H
atom_count	5099

APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	alpha-D-galactopyranose
formula_weight	180.2 kDa
src_method	syn
entity_count	5

Entity 3 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	3

Entity 4 non-polymer

description	BENZOIC ACID
formula_weight	122.1 kDa
src_method	syn
entity_count	3

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	807

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6. Citations (1)

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length_a	42.368 Å
length_b	95.040 Å
length_c	67.507 Å
angle_alpha	90.00 °
angle_beta	100.71 °
angle_gamma	90.00 °
z_pdb	10

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.300 Å
resolution_low	20.000 Å
r_factor	0.1370
r_work	0.1340
r_free	0.1890

fit	/app/data/saxs_computation/dj/1djr/1djr.fit
pddf	/app/data/pr_computation/dj/1djr/1djr.pr.out
profile	/app/data/saxs_computation/dj/1djr/1djr.dat