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9s52

AcuB from Geobacillus stearothermophilus with AMP

Method: X-RAY DIFFRACTION D_max: 80.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9s52
deposition_date	2025-07-28
title	AcuB from Geobacillus stearothermophilus with AMP
keywords	Repressor, acetoin utilization operon, DNA BINDING PROTEIN; DNA BINDING PROTEIN
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	24.75 Å
rg_electron	23.85 Å
i0	36356500.00
molecular_weight	46781.0 kDa
excluded_volume	58883 Å³
envelope_volume	71888 Å³
shell_volume	25495 Å³
envelope_diameter	81.3 Å
shell_rg	30.76 Å
envelope_rg	24.08 Å
shape_rg	23.86 Å
total_rg	24.68 Å
total_atoms	6672
n_residues	407
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	80.7 Å
rg_real	24.76 Å
rg_real_error	0.48 Å
i0_real	3.6360e+07
i0_real_error	5.1380e+05
rg_reciprocal	24.76 Å
i0_reciprocal	36360000.0000
total_estimate	0.7030
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	26.9 Å
skewness	0.366
kurtosis	-0.368
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	12080000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.879; Stabil: 1.000; Sysdev: 0.184; Positv: 1.000; Valcen: 0.970; Smooth: 0.977

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	AcuB from Geobacillus stearothermophilus
formula_weight	24765.6 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6740

ALVEQAMKAPVITLRATNTIAEALQLLRHHRIRHLPVVDGEGRLLGLVTSQDLRDASPSIFHLHEHLEDLQKPVSTIMKTDLIVGHPLDFVEEVAALFYEHRIGCLPIVNHGKLVGIITQTDLLRTFIELTGVHQPGSQIEIKVPNEAGMLSKAAAIISERHVNIASVLVYPAPDPNEKILVFRVQTMNPLPLIRDLQNAGYHVLWPNLPGVTSGSSHHHHHH

Source

organism	Bacillus subtilis subsp. subtilis str. 168
ncbi_taxonomy_id	224308
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	ADENOSINE MONOPHOSPHATE
formula_weight	347.2 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	53

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6. Citations (1)

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length_a	52.686 Å
length_b	96.414 Å
length_c	101.867 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.300 Å
resolution_low	48.254 Å
r_factor	—
r_work	0.1997
r_free	0.2500

fit	/app/data/saxs_computation/s5/9s52/9s52.fit
pddf	/app/data/pr_computation/s5/9s52/9s52.pr.out
profile	/app/data/saxs_computation/s5/9s52/9s52.dat