SAXSdb — 1epw

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1. Structure Basics

entry_id	1epw
deposition_date	2000-03-29
title	CRYSTAL STRUCTURE OF CLOSTRIDIUM NEUROTOXIN TYPE B
keywords	botulinum, zinc, metalloprotease, transmembrane, neurotoxin, 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	40.72 Å
rg_electron	40.62 Å
i0	314086000.00
molecular_weight	149960.0 kDa
excluded_volume	189590 Å³
envelope_volume	246190 Å³
shell_volume	51970 Å³
envelope_diameter	155.1 Å
shell_rg	44.46 Å
envelope_rg	40.56 Å
shape_rg	40.63 Å
total_rg	40.77 Å
total_atoms	10592
n_residues	1287
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	141.9 Å
rg_real	40.88 Å
rg_real_error	1.54 Å
i0_real	3.1410e+08
i0_real_error	6.2290e+06
rg_reciprocal	40.72 Å
i0_reciprocal	314000000.0000
total_estimate	0.8567
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	40.0 Å
skewness	0.451
kurtosis	-0.296
angular_range	— – 0.1950 Å⁻¹
current_alpha	0.0000
highest_alpha	51860000.0000
n_real_points	40
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.812; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.852; Smooth: 0.844

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	BOTULINUM NEUROTOXIN TYPE B
formula_weight	150833.4 kDa
ec_number	3.4.24.69
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	11456

PVTINNFNYNDPIDNNNIIMMEPPFARGTGRYYKAFKITDRIWIIPERYTFGYKPEDFNKSSGIFNRDVCEYYDPDYLNTNDKKNIFLQTMIKLFNRIKSKPLGEKLLEMIINGIPYLGDRRVPLEEFNTNIASVTVNKLISNPGEVERKKGIFANLIIFGPGPVLNENETIDIGIQNHFASREGFGGIMQMKFCPEYVSVFNNVQENKGASIFNRRGYFSDPALILMHELIHVLHGLYGIKVDDLPIVPNEKKFFMQSTDAIQAEELYTFGGQDPSIITPSTDKSIYDKVLQNFRGIVDRLNKVLVCISDPNININIYKNKFKDKYKFVEDSEGKYSIDVESFDKLYKSLMFGFTETNIAENYKIKTRASYFSDSLPPVKIKNLLDNEIYTIEEGFNISDKDMEKEYRGQNKAINKQAYEEISKEHLAVYKIQMCKSVKAPGICIDVDNEDLFFIADKNSFSDDLSKNERIEYNTQSNYIENDFPINELILDTDLISKIELPSENTESLTDFNVDVPVYEKQPAIKKIFTDENTIFQYLYSQTFPLDIRDISLTSSFDDALLFSNKVYSFFSMDYIKTANKVVEAGLFAGWVKQIVNDFVIEANKSNTMDKIADISLIVPYIGLALNVGNETAKGNFENAFEIAGASILLEFIPELLIPVVGAFLLESYIDNKNKIIKTIDNALTKRNEKWSDMYGLIVAQWLSTVNTQFYTIKEGMYKALNYQAQALEEIIKYRYNIYSEKEKSNINIDFNDINSKLNEGINQAIDNINNFINGCSVSYLMKKMIPLAVEKLLDFDNTLKKNLLNYIDENKLYLIGSAEYEKSKVNKYLKTIMPFDLSIYTNDTILIEMFNKYNSEILNNIILNLRYKDNNLIDLSGYGAKVEVYDGVELNDKNQFKLTSSANSKIRVTQNQNIIFNSVFLDFSVSFWIRIPKYKNDGIQNYIHNEYTIINCMKNNSGWKISIRGNRIIWTLIDINGKTKSVFFEYNIREDISEYINRWFFVTITNNLNNAKIYINGKLESNTDIKDIREVIANGEIIFKLDGDIDRTQFIWMKYFSIFNTELSQSNIEERYKIQSYSEYLKDFWGNPLMYNKEYYMFNAGNKNSYIKLKKDSPVGEILTRSKYNQNSKYINYRDLYIGEKFIIRRKSNSQSINDDIVRKEDYIYLDFFNLNQEWRVYTYKYFKKEEEKLFLAPISDSDEFYNTIQIKEYDEQPTYSCQLLFKKDEESTDEIGLIGIHRFYESGIVFEEYKDYFCISKWYLKEVKRKPYNLKLGCNWQFIPKDEGWTE

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

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	864

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6. Citations (1)

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length_a	75.820 Å
length_b	123.120 Å
length_c	96.230 Å
angle_alpha	90.00 °
angle_beta	113.80 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.900 Å
resolution_low	50.000 Å
r_factor	—
r_work	0.2017
r_free	0.2325

fit	/app/data/saxs_computation/ep/1epw/1epw.fit
pddf	/app/data/pr_computation/ep/1epw/1epw.pr.out
profile	/app/data/saxs_computation/ep/1epw/1epw.dat

CRYSTAL STRUCTURE OF CLOSTRIDIUM NEUROTOXIN TYPE B

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