SAXSdb — 2fj8

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

Bowman-Birk type trypsin inhibitor

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 1–124	Not recorded	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.64；295 K；PEG3000, pH 5.64, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.19 Å R-free 0.244

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.

Other PDB	Difference from Current Entry 2FJ8	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1C2A CRYSTAL STRUCTURE OF BARLEY BBI Deposited 1999-07-23	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 4–122（119 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.23；296 K；PEG 3000, SODIUM CITRATE, pH 6.23, VAPOR DIFFUSION, HANGING DROP, temperature 296.0K	Resolution 1.90 Å R-free 0.219
1TX6 trypsin:BBI complex Deposited 2004-07-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain I 1–125（125 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.59；291 K；PEG 8000, sodium citrate, DTT, pH 5.59, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.20 Å R-free 0.274
1TX6 trypsin:BBI complex Deposited 2004-07-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain J 1–125（125 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.59；291 K；PEG 8000, sodium citrate, DTT, pH 5.59, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.20 Å R-free 0.274

2 other PDB entries and 3 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	IBB_HORVU
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–125； UniProt 1–124

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	2fj8
Deposition date deposition_date	2006-01-02
Structure title title	High resolution structure of barley Bowman-Birk inhibitor
Keywords keywords	all-beta, Hydrolase Inhibitor; Hydrolase Inhibitor
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	16.74 Å
Radius of gyration Rg (electron density) rg_electron	16.21 Å
Forward intensity I(0) i0	4203090.00
Molecular weight molecular_weight	13391.0 kDa
Excluded volume excluded_volume	16255 Å³
Envelope volume envelope_volume	20679 Å³
Hydration-shell volume shell_volume	11432 Å³
Envelope diameter envelope_diameter	56.4 Å
Shell Rg shell_rg	20.96 Å
Envelope Rg envelope_rg	16.47 Å
Shape Rg shape_rg	16.22 Å
Total Rg total_rg	17.06 Å
Total atoms total_atoms	918
Residues n_residues	120
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	58.8 Å
Rg (real space) rg_real	16.77 Å
Rg uncertainty (real space) rg_real_error	0.46 Å
I(0) (real space) i0_real	4.2030e+06
I(0) uncertainty (real space) i0_real_error	5.8690e+04
Rg (reciprocal space) rg_reciprocal	16.77 Å
I(0) (reciprocal space) i0_reciprocal	4203000.0000
Solution quality estimate total_estimate	0.6550
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	17.6 Å
Skewness Skewness skewness	0.356
Kurtosis Kurtosis kurtosis	-0.347
Angular range angular_range	— – 0.4750 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	602100.0000
Real-space data points n_real_points	78
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.822; Stabil: 1.000; Sysdev: 0.394; Positv: 1.000; Valcen: 0.863; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d2fj8a1
Class class	g — Small proteins
Fold Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
Superfamily Superfamily superfamily	g.3.13 — Bowman-Birk inhibitor, BBI
Family Family family	g.3.13.1 — Bowman-Birk inhibitor, BBI

Domain ID domain_id	d2fj8a2
Class class	g — Small proteins
Fold Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
Superfamily Superfamily superfamily	g.3.13 — Bowman-Birk inhibitor, BBI
Family Family family	g.3.13.1 — Bowman-Birk inhibitor, BBI

CATH v4.4 (2 domains)

Domain ID domain_id	2fj8A01
Class class	2 — Mainly Beta
Architecture architecture	10 — Ribbon
Topology topology	69 — Cysteine Protease (Bromelain) Inhibitor, subunit H
Homologous superfamily homologous superfamily	10 — Cysteine Protease (Bromelain) Inhibitor, subunit H

Domain ID domain_id	2fj8A02
Class class	2 — Mainly Beta
Architecture architecture	10 — Ribbon
Topology topology	69 — Cysteine Protease (Bromelain) Inhibitor, subunit H
Homologous superfamily homologous superfamily	10 — Cysteine Protease (Bromelain) Inhibitor, subunit H

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8. Citations (1)

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Unit-cell length a length_a	62.342 Å
Unit-cell length b length_b	62.342 Å
Unit-cell length c length_c	95.257 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	8

Space group space_group	P 41 21 2
Space-group number int_tables_number	92
Crystal system crystal_system	—

Resolution resolution	1.190 Å
Low-resolution limit resolution_low	20.000 Å
R factor r_factor	0.2128
R_work r_work	0.2111
R_free r_free	0.2441

Description description	Bowman-Birk type trypsin inhibitor
Molecular weight formula_weight	13932.4 kDa
Source method src_method	nat
Copy count entity_count	1

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	1259

High resolution structure of barley Bowman-Birk inhibitor

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

Bowman-Birk type trypsin inhibitor

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Polymer Polymer

Entity 2 Entity 2 water

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	341

fit	/app/data/saxs_computation/fj/2fj8/2fj8.fit
pddf	/app/data/pr_computation/fj/2fj8/2fj8.pr.out
profile	/app/data/saxs_computation/fj/2fj8/2fj8.dat