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1d0h

THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH N-ACETYL-GALACTOSAMINE

Method: X-RAY DIFFRACTION D_max: 85.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1d0h
deposition_date	1999-09-10
title	THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH N-ACETYL-GALACTOSAMINE
keywords	BETA TREFOIL, JELLY-ROLL, 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	25.73 Å
rg_electron	24.61 Å
i0	41866600.00
molecular_weight	50944.0 kDa
excluded_volume	64104 Å³
envelope_volume	75828 Å³
shell_volume	26274 Å³
envelope_diameter	86.3 Å
shell_rg	31.26 Å
envelope_rg	24.79 Å
shape_rg	24.56 Å
total_rg	25.54 Å
total_atoms	3598
n_residues	441
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	85.2 Å
rg_real	25.80 Å
rg_real_error	0.58 Å
i0_real	4.1870e+07
i0_real_error	5.5880e+05
rg_reciprocal	25.78 Å
i0_reciprocal	41870000.0000
total_estimate	0.8768
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.5 Å
skewness	0.437
kurtosis	-0.321
angular_range	— – 0.3100 Å⁻¹
current_alpha	0.0000
highest_alpha	7474000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.831; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.925

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (TETANUS TOXIN HC)
formula_weight	53808.5 kDa
mutation	ADDITION OF THE SEQUENCE MGHGHHHHHHHHHHSSGHIEGRHML AT THE N-TERMINAL RESIDUE 872
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4099

MGHGHHHHHHHHHHSSGHIEGRHMLDNEEDIDVILKKSTILNLDINNDIISDISGFNSSVITYPDAQLVPGINGKAIHLVNNESSEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSASHLEQYGTNEYSIISSMKKHSLSIGSGWSVSLKGNNLIWTLKDSAGEVRQITFRDLPDKFNAYLANKWVFITITNDRLSSANLYINGVLMGSAEITGLGAIREDNNITLKLDRCNNNNQYVSIDKFRIFCKALNPKEIEKLYTSYLSITFLRDFWGNPLRYDTEYYLIPVASSSKDVQLKNITDYMYLTNAPSYTNGKLNIYYRRLYNGLKFIIKRYTPNNEIDSFVKSGDFIKLYVSYNNNEHIVGYPKDGNAFNNLDRILRVGYNAPGIPLYKKMEAVKLRDLKTYSVQLKLYDDKNASLGLVGTHNGQIGNDPNRDILIASNWYFNHLKDKILGCDWYFVPTDEGWTND

Source

organism	Clostridium tetani
ncbi_taxonomy_id	1513
host_organism	Escherichia coli

Entity 2 non-polymer

description	2-acetamido-2-deoxy-alpha-D-galactopyranose
formula_weight	221.2 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	501

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6. Citations (2)

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length_a	67.076 Å
length_b	70.882 Å
length_c	122.238 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.100 Å
resolution_low	40.000 Å
r_factor	0.2050
r_work	0.2040
r_free	0.2700

fit	/app/data/saxs_computation/d0/1d0h/1d0h.fit
pddf	/app/data/pr_computation/d0/1d0h/1d0h.pr.out
profile	/app/data/saxs_computation/d0/1d0h/1d0h.dat

THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH N-ACETYL-GALACTOSAMINE

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