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1e1h

Crystal Structure of recombinant Botulinum Neurotoxin Type A Light Chain, self-inhibiting Zn endopeptidase.

Method: X-RAY DIFFRACTION D_max: 107.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e1h
deposition_date	2000-05-08
title	Crystal Structure of recombinant Botulinum Neurotoxin Type A Light Chain, self-inhibiting Zn endopeptidase.
keywords	NEUROTOXIN, ZN-ENDOPEPTIDASE, COMPLEX, SUBSTRATE BOUND, BOTULINUM, INHIBITOR BOUND, 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	32.79 Å
rg_electron	32.60 Å
i0	125817000.00
molecular_weight	91487.0 kDa
excluded_volume	115220 Å³
envelope_volume	142750 Å³
shell_volume	37675 Å³
envelope_diameter	114.7 Å
shell_rg	38.10 Å
envelope_rg	32.55 Å
shape_rg	32.55 Å
total_rg	33.21 Å
total_atoms	6462
n_residues	799
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	107.3 Å
rg_real	32.97 Å
rg_real_error	0.99 Å
i0_real	1.2580e+08
i0_real_error	2.1030e+06
rg_reciprocal	32.90 Å
i0_reciprocal	125800000.0000
total_estimate	0.8644
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	31.3 Å
skewness	0.435
kurtosis	-0.442
angular_range	— – 0.2400 Å⁻¹
current_alpha	0.0000
highest_alpha	29260000.0000
n_real_points	49
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.864; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.923; Smooth: 0.717

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	BOTULINUM NEUROTOXIN TYPE A LIGHT CHAIN
formula_weight	32153.0 kDa
ec_number	3.4.24.69
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,C
atom_count	7230

MHHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKAMAYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHDVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAEHRLYGIAINPNRVFKVNTNAY

Source

organism	CLOSTRIDIUM BOTULINUM
ncbi_taxonomy_id	1491
host_organism	ESCHERICHIA COLI

Entity 2 polymer

description	BOTULINUM NEUROTOXIN TYPE A LIGHT CHAIN
formula_weight	20560.1 kDa
ec_number	3.4.24.69
mutation	YES
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	B,D

YEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDVASTLNKAKSIIGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVNFFKVINRKTYLNFDKAVFRINIVPDENYTIKDGFNLKGANLSTNFNGQNTEINSRNFTRLLEHHHHHH

Source

organism	CLOSTRIDIUM BOTULINUM
ncbi_taxonomy_id	1491
host_organism	ESCHERICHIA COLI

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	768

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6. Citations (1)

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length_a	58.064 Å
length_b	94.263 Å
length_c	100.156 Å
angle_alpha	90.00 °
angle_beta	103.52 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.800 Å
resolution_low	19.340 Å
r_factor	—
r_work	0.1960
r_free	0.2370

fit	/app/data/saxs_computation/e1/1e1h/1e1h.fit
pddf	/app/data/pr_computation/e1/1e1h/1e1h.pr.out
profile	/app/data/saxs_computation/e1/1e1h/1e1h.dat

Crystal Structure of recombinant Botulinum Neurotoxin Type A Light Chain, self-inhibiting Zn endopeptidase.

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

5. Entities & Polymer Info (4)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 non-polymer

Entity 4 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)