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1dfq

THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH SIALIC ACID

Method: X-RAY DIFFRACTION D_max: 86.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dfq
deposition_date	1999-11-20
title	THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH SIALIC ACID
keywords	BETA TREFOIL, JELLY-ROLL, TOXIN, CARBOHYDRATE; 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	24.66 Å
i0	41210400.00
molecular_weight	50715.0 kDa
excluded_volume	63879 Å³
envelope_volume	75837 Å³
shell_volume	26230 Å³
envelope_diameter	87.7 Å
shell_rg	31.34 Å
envelope_rg	24.83 Å
shape_rg	24.62 Å
total_rg	25.57 Å
total_atoms	3584
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	86.1 Å
rg_real	25.79 Å
rg_real_error	0.67 Å
i0_real	4.1210e+07
i0_real_error	5.8230e+05
rg_reciprocal	25.77 Å
i0_reciprocal	41210000.0000
total_estimate	0.8752
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.8 Å
skewness	0.443
kurtosis	-0.310
angular_range	— – 0.3100 Å⁻¹
current_alpha	0.0000
highest_alpha	7529000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.812; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.968

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	TETANUS TOXIN HC
formula_weight	50835.2 kDa
ec_number	3.4.24.68
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3805

DNEEDIDVILKKSTILNLDINNDIISDISGFNSSVITYPDAQLVPGINGKAIHLVNNESSEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSASHLEQYGTNEYSIISSMKKHSLSIGSGWSVSLKGNNLIWTLKDSAGEVRQITFRDLPDKFNAYLANKWVFITITNDRLSSANLYINGVLMGSAEITGLGAIREDNNITLKLDRCNNNNQYVSIDKFRIFCKALNPKEIEKLYTSYLSITFLRDFWGNPLRYDTEYYLIPVASSSKDVQLKNITDYMYLTNAPSYTNGKLNIYYRRLYNGLKFIIKRYTPNNEIDSFVKSGDFIKLYVSYNNNEHIVGYPKDGNAFNNLDRILRVGYNAPGIPLYKKMEAVKLRDLKTYSVQLKLYDDKNASLGLVGTHNGQIGNDPNRDILIASNWYFNHLKDKILGCDWYFVPTDEGWTND

Source

organism	Clostridium tetani
ncbi_taxonomy_id	1513
host_organism	Escherichia coli

Entity 2 non-polymer

description	N-acetyl-beta-neuraminic acid
formula_weight	309.3 kDa
src_method	man
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	221

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6. Citations (2)

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length_a	66.860 Å
length_b	70.240 Å
length_c	122.520 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	2.600 Å
resolution_low	20.000 Å
r_factor	0.2000
r_work	0.2000
r_free	0.3130

fit	/app/data/saxs_computation/df/1dfq/1dfq.fit
pddf	/app/data/pr_computation/df/1dfq/1dfq.pr.out
profile	/app/data/saxs_computation/df/1dfq/1dfq.dat

THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH SIALIC ACID

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