SAXSdb — 3r8j

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

Heme-binding protein 2

Homo sapiens

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 2–205	Not recorded	PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；KH2PO4 0.8M, NaH2PO4 0.8M, HEPES 0.08M, 1-butyl-3-methylimidazolium chloride 0.2M, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.60 Å R-free 0.197
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 2–205	Not recorded	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；KH2PO4 0.8M, NaH2PO4 0.8M, HEPES 0.08M, 1-butyl-3-methylimidazolium chloride 0.2M, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.60 Å R-free 0.197

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 3R8J	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
3R85 Crystal structure of human SOUL BH3 domain in complex with Bcl-xL Deposited 2011-03-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 147–172（26 aa） Fragment：residues 147 to 172	Not recorded	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.2M sodium sulphate, 15% PEG 6000, 0.3M 1-butyl-3-methylimidazolium 2-(2-methoxyethoxy)ethyl sulphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.95 Å R-free 0.263
3R85 Crystal structure of human SOUL BH3 domain in complex with Bcl-xL Deposited 2011-03-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 147–172（26 aa） Fragment：residues 147 to 172	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.2M sodium sulphate, 15% PEG 6000, 0.3M 1-butyl-3-methylimidazolium 2-(2-methoxyethoxy)ethyl sulphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.95 Å R-free 0.263
3R85 Crystal structure of human SOUL BH3 domain in complex with Bcl-xL Deposited 2011-03-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 147–172（26 aa） Fragment：residues 147 to 172	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.2M sodium sulphate, 15% PEG 6000, 0.3M 1-butyl-3-methylimidazolium 2-(2-methoxyethoxy)ethyl sulphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.95 Å R-free 0.263
3R85 Crystal structure of human SOUL BH3 domain in complex with Bcl-xL Deposited 2011-03-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain H 147–172（26 aa） Fragment：residues 147 to 172	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.2M sodium sulphate, 15% PEG 6000, 0.3M 1-butyl-3-methylimidazolium 2-(2-methoxyethoxy)ethyl sulphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.95 Å R-free 0.263
3R8K Crystal structure of human SOUL protein (hexagonal form) Deposited 2011-03-24	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–205（204 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；2.0M ammonium sulphate, 0.1M Tris-HCl, 0.2M 1-butyl-3-methylimidazolium chloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.85 Å R-free 0.268
3R8K Crystal structure of human SOUL protein (hexagonal form) Deposited 2011-03-24	Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–205（204 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；2.0M ammonium sulphate, 0.1M Tris-HCl, 0.2M 1-butyl-3-methylimidazolium chloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.85 Å R-free 0.268
3R8K Crystal structure of human SOUL protein (hexagonal form) Deposited 2011-03-24	Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 2–205（204 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；2.0M ammonium sulphate, 0.1M Tris-HCl, 0.2M 1-butyl-3-methylimidazolium chloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.85 Å R-free 0.268
3R8K Crystal structure of human SOUL protein (hexagonal form) Deposited 2011-03-24	Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 2–205（204 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；2.0M ammonium sulphate, 0.1M Tris-HCl, 0.2M 1-butyl-3-methylimidazolium chloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.85 Å R-free 0.268
4AYZ X-ray Structure of human SOUL Deposited 2012-06-22	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–205（205 aa） Chain B 1–205（205 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.6；1.8 M NA/K PHOSPHATE BUFFER 5.6	Resolution 3.50 Å R-free 0.270
4B0Y Determination of X-ray Structure of human SOUL by Molecular Replacement Deposited 2012-07-06	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–205（205 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；2 M AMMONIUM SULPHATE, 0.1 M MES 6.5	Resolution 3.50 Å R-free 0.306
5GQQ Structure of ALG-2/HEBP2 Complex Deposited 2016-08-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 20–197（178 aa） Fragment：UNP RESIDUES 20-197 Chain B 20–197（178 aa） Fragment：UNP RESIDUES 20-197	Not recorded	CA CALCIUM ION × 6 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293.15 K；0.1 M Bis-Tris, 2 M NaCl, pH 5.5	Resolution 2.20 Å R-free 0.225

5 other PDB entries and 11 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	HEBP2_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 5–208； UniProt 2–205 Author chain B； PDBConstruct 5–208； UniProt 2–205

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	3r8j
Deposition date deposition_date	2011-03-24
Structure title title	Crystal structure of human SOUL protein (orthorhombic form)
Keywords keywords	HEBP family, SOUL protein, APOPTOSIS; APOPTOSIS
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	23.83 Å
Radius of gyration Rg (electron density) rg_electron	22.99 Å
Forward intensity I(0) i0	28257600.00
Molecular weight molecular_weight	40614.0 kDa
Excluded volume excluded_volume	50741 Å³
Envelope volume envelope_volume	62488 Å³
Hydration-shell volume shell_volume	23180 Å³
Envelope diameter envelope_diameter	85.7 Å
Shell Rg shell_rg	29.27 Å
Envelope Rg envelope_rg	23.33 Å
Shape Rg shape_rg	22.99 Å
Total Rg total_rg	23.78 Å
Total atoms total_atoms	2867
Residues n_residues	360
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	82.5 Å
Rg (real space) rg_real	23.90 Å
Rg uncertainty (real space) rg_real_error	0.77 Å
I(0) (real space) i0_real	2.8260e+07
I(0) uncertainty (real space) i0_real_error	4.1190e+05
Rg (reciprocal space) rg_reciprocal	23.89 Å
I(0) (reciprocal space) i0_reciprocal	28260000.0000
Solution quality estimate total_estimate	0.8601
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.1 Å
Skewness Skewness skewness	0.460
Kurtosis Kurtosis kurtosis	-0.181
Angular range angular_range	— – 0.3350 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	7876000.0000
Real-space data points n_real_points	65
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.768; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.905; Smooth: 0.974

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Heme-binding protein 2
Molecular weight formula_weight	23663.2 kDa
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	3373

MRGSAEPLQPDPGAAEDAAAQAVETPGWKAPEDAGPQPGSYEIRHYGPAKWVSTSVESMDWDSAIQTGFTKLNSYIQGKNEKEMKIKMTAPVTSYVEPGSGPFSESTITISLYIPSEQQFDPPRPLESDVFIEDRAEMTVFVRSFDGFSSAQKNQEQLLTLASILREDGKVFDEKVYYTAGYNSPVKLLNRNNEVWLIQKNEPTKENELVPR

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

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 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	394

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d3r8ja_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.60 — Probable bacterial effector-binding domain
Superfamily Superfamily superfamily	d.60.1 — Probable bacterial effector-binding domain
Family Family family	d.60.1.0 — automated matches

Domain ID domain_id	d3r8jb_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.60 — Probable bacterial effector-binding domain
Superfamily Superfamily superfamily	d.60.1 — Probable bacterial effector-binding domain
Family Family family	d.60.1.0 — automated matches

CATH v4.4 (2 domains)

Domain ID domain_id	3r8jA00
Class class	3 — Alpha Beta
Architecture architecture	20 — Alpha-Beta Barrel
Topology topology	80 — Multidrug-efflux Transporter 1 Regulator Bmrr; Chain A
Homologous superfamily homologous superfamily	10 — Regulatory factor, effector binding domain

Domain ID domain_id	3r8jB00
Class class	3 — Alpha Beta
Architecture architecture	20 — Alpha-Beta Barrel
Topology topology	80 — Multidrug-efflux Transporter 1 Regulator Bmrr; Chain A
Homologous superfamily homologous superfamily	10 — Regulatory factor, effector binding domain

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8. Citations (1)

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Unit-cell length a length_a	137.720 Å
Unit-cell length b length_b	114.660 Å
Unit-cell length c length_c	67.420 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	C 2 2 21
Space-group number int_tables_number	20
Crystal system crystal_system	—

Resolution resolution	1.600 Å
Low-resolution limit resolution_low	24.866 Å
R factor r_factor	0.1761
R_work r_work	0.1749
R_free r_free	0.1967

fit	/app/data/saxs_computation/r8/3r8j/3r8j.fit
pddf	/app/data/pr_computation/r8/3r8j/3r8j.pr.out
profile	/app/data/saxs_computation/r8/3r8j/3r8j.dat

Crystal structure of human SOUL protein (orthorhombic form)

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

Heme-binding protein 2

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