SAXSdb — 1bhp

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1. Protein Identity and Related Structures Protein Identity & Related Structures

BETA-PUROTHIONIN

OrganismNot specified

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein homooligomer Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count	Chain A； UniProt 28–72	Not recorded	PO4 PHOSPHATE ION × 4 ACT ACETATE ION × 8 GOL GLYCEROL × 8	X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions	Resolution 1.70 Å R-free 0.281

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

No other PDB entry for the same UniProt protein was found.

View Construct and Data Evidence

UniProt name	THNB_WHEAT
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–45； UniProt 28–72

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1bhp
Deposition date deposition_date	1995-03-15
Structure title title	STRUCTURE OF BETA-PUROTHIONIN AT ROOM TEMPERATURE AND 1.7 ANGSTROMS RESOLUTION
Keywords keywords	PLANT TOXIN, THIONINS; PLANT TOXIN
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	10.92 Å
Radius of gyration Rg (electron density) rg_electron	10.04 Å
Forward intensity I(0) i0	849361.00
Molecular weight molecular_weight	5333.0 kDa
Excluded volume excluded_volume	6442 Å³
Envelope volume envelope_volume	7373 Å³
Hydration-shell volume shell_volume	6616 Å³
Envelope diameter envelope_diameter	38.3 Å
Shell Rg shell_rg	15.00 Å
Envelope Rg envelope_rg	10.61 Å
Shape Rg shape_rg	10.03 Å
Total Rg total_rg	11.45 Å
Total atoms total_atoms	362
Residues n_residues	45
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	39.2 Å
Rg (real space) rg_real	10.90 Å
Rg uncertainty (real space) rg_real_error	0.38 Å
I(0) (real space) i0_real	8.4940e+05
I(0) uncertainty (real space) i0_real_error	9.1440e+03
Rg (reciprocal space) rg_reciprocal	10.90 Å
I(0) (reciprocal space) i0_reciprocal	849400.0000
Solution quality estimate total_estimate	0.7645
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	3
Primary peak position r_peak_primary	12.4 Å
Skewness Skewness skewness	0.342
Kurtosis Kurtosis kurtosis	-0.078
Angular range angular_range	— – 0.5000 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	159700.0000
Real-space data points n_real_points	80
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.670; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.929; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	BETA-PUROTHIONIN
Molecular weight formula_weight	4936.9 kDa
Source method src_method	nat
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	439

KSCCKSTLGRNCYNLCRARGAQKLCANVCRCKLTSGLSCPKDFPK

Entity 2 Entity 2 non-polymer

Description description	PHOSPHATE ION
Molecular weight formula_weight	95.0 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 non-polymer

Description description	ACETATE ION
Molecular weight formula_weight	59.0 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	77

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1bhpa_
Class class	g — Small proteins
Fold Fold fold	g.13 — Crambin-like
Superfamily Superfamily superfamily	g.13.1 — Crambin-like
Family Family family	g.13.1.1 — Crambin-like

CATH v4.4 (1 domains)

Domain ID domain_id	1bhpA00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	1350 — Crambin
Homologous superfamily homologous superfamily	10 — Thionin-like

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8. Citations (1)

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Unit-cell length a length_a	53.940 Å
Unit-cell length b length_b	53.940 Å
Unit-cell length c length_c	72.750 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	16

Space group space_group	I 4 2 2
Space-group number int_tables_number	97
Crystal system crystal_system	—

Resolution resolution	1.700 Å
Low-resolution limit resolution_low	10.000 Å
R factor r_factor	0.1980
R_work r_work	—
R_free r_free	0.2810

fit	/app/data/saxs_computation/bh/1bhp/1bhp.fit
pddf	/app/data/pr_computation/bh/1bhp/1bhp.pr.out
profile	/app/data/saxs_computation/bh/1bhp/1bhp.dat

STRUCTURE OF BETA-PUROTHIONIN AT ROOM TEMPERATURE AND 1.7 ANGSTROMS RESOLUTION