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9w2q

ShosT with PRPP from Escherichia coli KTE181

Method: X-RAY DIFFRACTION D_max: 89.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9w2q
deposition_date	2025-07-28
last_revision	2026-04-22
title	ShosT with PRPP from Escherichia coli KTE181
keywords	PRPP domain, monomer, toxin, IMMUNE SYSTEM; IMMUNE SYSTEM
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	24.59 Å
rg_electron	23.40 Å
i0	39224900.00
molecular_weight	49062.0 kDa
excluded_volume	61702 Å³
envelope_volume	73121 Å³
shell_volume	26138 Å³
envelope_diameter	87.0 Å
shell_rg	30.55 Å
envelope_rg	23.86 Å
shape_rg	23.37 Å
total_rg	24.35 Å
total_atoms	3470
n_residues	428
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	89.4 Å
rg_real	24.63 Å
rg_real_error	0.70 Å
i0_real	3.9220e+07
i0_real_error	5.9240e+05
rg_reciprocal	24.62 Å
i0_reciprocal	39220000.0000
total_estimate	0.8326
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.9 Å
skewness	0.426
kurtosis	-0.236
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0001
highest_alpha	10450000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.657; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.849; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ShosT_PRPP
formula_weight	50937.6 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B
atom_count	3656

MGSSHHHHHHSQDPGLEVLFQGPMYLKAVIFSIADVVLPLTSNTQPQELKSRIDSELRKLFAFLSSKGIKVIFLTNKNRNVRTHDGIVTLDEYLKRKFPESIHFCRELDNNIPAKQTGKAIDFIMAALELKRNEMIYVGRSQEDLQAATNGNTLFINATWYEPVTEYGFQFSEPKEIARFIDVFCLREQLWGWQGHFNEDVHYYALAPFSTYVPEFTMYSANARDLAKLSVGSPDFWIRYLGASIYFSGLSEGASFITTYVGHNAEDPYKLANIMEHDLKGLAVSFKGKYLKDLFLRHTTAIKSQQARIAKQEVNITSQINTVNLNPAPIKNLITGERYTNPPKLKGKKILVIDDFCTEGNAHETARMYLKAAGANVINISWLKTINRDVSICEPTRKIRPWEANTLDVDDINYVGTIGYAENVTHGSAPQVLSEKIQQYDNWDWPQ

Source

organism	Escherichia coli KTE181
ncbi_taxonomy_id	1181727
host_organism	Escherichia

Entity 2 non-polymer

description	1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose
formula_weight	390.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	162

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6. Citations (1)

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length_a	77.970 Å
length_b	77.970 Å
length_c	147.120 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	2.190 Å
resolution_low	44.117 Å
r_factor	0.1773
r_work	0.1725
r_free	0.2298

fit	/app/data/saxs_computation/w2/9w2q/9w2q.fit
pddf	/app/data/pr_computation/w2/9w2q/9w2q.pr.out
profile	/app/data/saxs_computation/w2/9w2q/9w2q.dat

ShosT with PRPP from Escherichia coli KTE181

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