SAXSdb — 3h6a

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

Integrin beta-4

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 989–1107	Fragment：CALX-BETA DOMAIN, RESIDUES 989-1107	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.9；298 K；50MM TRIS-HCL, 2MM CACL2, 26% PEG 1500, pH 7.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.61 Å R-free 0.212
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 989–1107	Fragment：CALX-BETA DOMAIN, RESIDUES 989-1107	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.9；298 K；50MM TRIS-HCL, 2MM CACL2, 26% PEG 1500, pH 7.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.61 Å R-free 0.212

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 3H6A	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1QG3 CRYSTAL STRUCTURE OF A TANDEM PAIR OF FIBRONECTIN TYPE III DOMAINS FROM THE CYTOPLASMIC TAIL OF INTEGRIN ALPHA6 BETA4 Deposited 1999-04-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1126–1320（195 aa） Fragment：FIRST TANDEM PAIR OF FIBRONECTIN TYPE III DOMAINS Chain B 1126–1320（195 aa） Fragment：FIRST TANDEM PAIR OF FIBRONECTIN TYPE III DOMAINS	Not recorded	CAC CACODYLATE ION × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.2；100 MM CACODYLIC ACID/NAOH PH 6.2 200 MM LI2SO4 30% 400 MM POLYETHYLENE GLYCOL	Resolution 2.15 Å R-free 0.262
2YRZ Solution structure of the fibronectin type III domain of human Integrin beta-4 Deposited 2007-04-03	Different construct Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1518–1622（105 aa） Fragment：fn3	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7；296 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient NMR sample composition 1.21mM sample U-15N,13C; 20mM d-Tris-HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 10% D2O \| 90% H2O/10% D2O	Resolution not provided
3F7P Crystal structure of a complex between integrin beta4 and plectin Deposited 2008-11-10	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 C 1126–1370（245 aa） Fragment：Fibronectin type-III, residues 1126-1370	Not recorded	EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.8；298 K；0.1M Sodium Acetate, 0.2M CaCl2, 10% PEG 6000, pH 5.8, VAPOR DIFFUSION, temperature 298K	Resolution 2.75 Å R-free 0.257
3F7P Crystal structure of a complex between integrin beta4 and plectin Deposited 2008-11-10	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1126–1370（245 aa） Fragment：Fibronectin type-III, residues 1126-1370	Not recorded	EDO 1,2-ETHANEDIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.8；298 K；0.1M Sodium Acetate, 0.2M CaCl2, 10% PEG 6000, pH 5.8, VAPOR DIFFUSION, temperature 298K	Resolution 2.75 Å R-free 0.257
3F7P Crystal structure of a complex between integrin beta4 and plectin Deposited 2008-11-10	Different construct Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 1126–1370（245 aa） Fragment：Fibronectin type-III, residues 1126-1370	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.8；298 K；0.1M Sodium Acetate, 0.2M CaCl2, 10% PEG 6000, pH 5.8, VAPOR DIFFUSION, temperature 298K	Resolution 2.75 Å R-free 0.257
3F7Q First pair of Fibronectin type III domains and part of the connecting segment of the integrin beta4 Deposited 2008-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1126–1355（230 aa） Fragment：Fibronectin type-III, residues 1126-1355	Not recorded	CL CHLORIDE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 1PE PENTAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；298 K；0.1M Tris-HCl, 0.3M NaCl, 24% PEG 200, pH 7.5, VAPOR DIFFUSION, temperature 298K	Resolution 1.75 Å R-free 0.182
3F7Q First pair of Fibronectin type III domains and part of the connecting segment of the integrin beta4 Deposited 2008-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1126–1355（230 aa） Fragment：Fibronectin type-III, residues 1126-1355	Not recorded	CL CHLORIDE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 1 PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；298 K；0.1M Tris-HCl, 0.3M NaCl, 24% PEG 200, pH 7.5, VAPOR DIFFUSION, temperature 298K	Resolution 1.75 Å R-free 0.182
3F7R First pair of Fibronectin type III domains and part of the connecting segment of the integrin beta4 Deposited 2008-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1126–1370（245 aa） Fragment：Fibronectin type-III, residues 1126-1370	Not recorded	CL CHLORIDE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 2 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；298 K；0.1M Cacodylate, 18.75% PEG 600, 6.25% Glycerol, 0.7M NaCl, pH 6.5, VAPOR DIFFUSION, temperature 298K	Resolution 2.04 Å R-free 0.215
3FQ4 Crystal structure of the Calx-beta domain of integrin beta4 Deposited 2009-01-07	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 989–1107（119 aa） Fragment：Calx-beta domain, residues 989-1107	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.3；298 K；50mM Tris-HCl, 26% PEG 1500, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.49 Å R-free 0.189
3FQ4 Crystal structure of the Calx-beta domain of integrin beta4 Deposited 2009-01-07	Different construct Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 989–1107（119 aa） Fragment：Calx-beta domain, residues 989-1107	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.3；298 K；50mM Tris-HCl, 26% PEG 1500, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.49 Å R-free 0.189
3FSO Crystal structure of the Calx-beta domain of integrin beta4, calcium soak Deposited 2009-01-11	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 989–1107（119 aa） Fragment：Calx-beta domain, residues 989-1107	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.3；298 K；50mM Tris-HCl, 26% PEG 1500; CRYSTAL WAS SOAKED IN 50mM Tris-HCl, 25% PEG 1500, 10mM CaCl2 PRIOR TO DATA COLLECTION, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.41 Å R-free 0.211
3FSO Crystal structure of the Calx-beta domain of integrin beta4, calcium soak Deposited 2009-01-11	Different construct Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 989–1107（119 aa） Fragment：Calx-beta domain, residues 989-1107	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.3；298 K；50mM Tris-HCl, 26% PEG 1500; CRYSTAL WAS SOAKED IN 50mM Tris-HCl, 25% PEG 1500, 10mM CaCl2 PRIOR TO DATA COLLECTION, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.41 Å R-free 0.211
4Q58 Crystal structure of the plectin 1a actin-binding domain/integrin beta 4 fragment complex Deposited 2014-04-16	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 1126–1320（195 aa） Fragment：fibronectin type III domains 1 and 2 (UNP residues 1126-1320)	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；20 mM HEPES, pH 6.5, 150 mM sodium formate, 7.5% PEG550 MME, 3% sucrose, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 4.00 Å R-free 0.287
4Q58 Crystal structure of the plectin 1a actin-binding domain/integrin beta 4 fragment complex Deposited 2014-04-16	Different construct Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1126–1320（195 aa） Fragment：fibronectin type III domains 1 and 2 (UNP residues 1126-1320)	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；20 mM HEPES, pH 6.5, 150 mM sodium formate, 7.5% PEG550 MME, 3% sucrose, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 4.00 Å R-free 0.287
4WTW Crystal structure of the third FnIII domain of integrin beta4 Deposited 2014-10-30	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1457–1548（92 aa） Fragment：Third FnIII domain, UNP residues 1457-1548	Not recorded	SO4 SULFATE ION × 2 1PE PENTAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1 M Tris-HCl, 12.5% glycerol, 36% PEG 600, 0.5 M (NH4)2SO4	Resolution 1.61 Å R-free 0.180
4WTW Crystal structure of the third FnIII domain of integrin beta4 Deposited 2014-10-30	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1457–1548（92 aa） Fragment：Third FnIII domain, UNP residues 1457-1548	Not recorded	EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1 M Tris-HCl, 12.5% glycerol, 36% PEG 600, 0.5 M (NH4)2SO4	Resolution 1.61 Å R-free 0.180
4WTX Crystal structure of the fourth FnIII domain of integrin beta4 Deposited 2014-10-30	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1572–1666（95 aa） Fragment：Fourth FnIII domain, UNP residues 1572-1666	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1 M Sodium Acetate (pH 4.2), 0.7 M NaH2PO4, 1.05 M K2HPO4, 2 mM DTT	Resolution 1.50 Å R-free 0.218
6GVK Second pair of Fibronectin type III domains of integrin beta4 (T1663R mutant) bound to the bullous pemphigoid antigen BP230 (BPAG1e) Deposited 2018-06-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1527–1736（210 aa）	Mutation：T1663R	GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1 M Na-acetate (pH 5.0), 20% PEG 6000, 0.2 M MgCl2	Resolution 1.55 Å R-free 0.210
6GVL Second pair of Fibronectin type III domains of integrin beta4 bound to the bullous pemphigoid antigen BP230 (BPAG1e) Deposited 2018-06-21	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1527–1736（210 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；298 K；0.1 phosphate-citrate pH 4.2, 20% PEG 8000, 0.2 M NaCl	Resolution 2.05 Å R-free 0.236

12 other PDB entries and 19 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	ITB4_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 5–123； UniProt 989–1107 Author chain B； PDBConstruct 5–123； UniProt 989–1107

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	3h6a
Deposition date deposition_date	2009-04-23
Structure title title	Structure of the Calx-beta domain of integrin beta4 crystallized in the presence of calcium
Keywords keywords	;IMMUNOGLOBULIN FOLD, INTEGRIN, CELL ADHESION, EPIDERMOLYSIS BULLOSA, GLYCOPROTEIN, MEMBRANE, RECEPTOR, TRANSMEMBRANE, Alternative splicing, Disease mutation, Disulfide bond, Phosphoprotein, Polymorphism ;; CELL ADHESION
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	21.66 Å
Radius of gyration Rg (electron density) rg_electron	20.67 Å
Forward intensity I(0) i0	12065500.00
Molecular weight molecular_weight	25499.0 kDa
Excluded volume excluded_volume	31818 Å³
Envelope volume envelope_volume	38669 Å³
Hydration-shell volume shell_volume	16824 Å³
Envelope diameter envelope_diameter	84.8 Å
Shell Rg shell_rg	25.73 Å
Envelope Rg envelope_rg	21.14 Å
Shape Rg shape_rg	20.62 Å
Total Rg total_rg	21.57 Å
Total atoms total_atoms	3598
Residues n_residues	224
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	79.0 Å
Rg (real space) rg_real	21.81 Å
Rg uncertainty (real space) rg_real_error	0.69 Å
I(0) (real space) i0_real	1.2070e+07
I(0) uncertainty (real space) i0_real_error	1.8110e+05
Rg (reciprocal space) rg_reciprocal	21.78 Å
I(0) (reciprocal space) i0_reciprocal	12070000.0000
Solution quality estimate total_estimate	0.8218
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	21.2 Å
Skewness Skewness skewness	0.506
Kurtosis Kurtosis kurtosis	-0.140
Angular range angular_range	— – 0.3650 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	3651000.0000
Real-space data points n_real_points	68
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.692; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.640; Smooth: 0.963

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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) 6 domains

SCOP 2.08 (4 domains)

Domain ID domain_id	d3h6aa1
Class class	b — All beta proteins
Fold Fold fold	b.1 — Immunoglobulin-like beta-sandwich
Superfamily Superfamily superfamily	b.1.27 — CalX-like
Family Family family	b.1.27.0 — automated matches

Domain ID domain_id	d3h6aa2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

Domain ID domain_id	d3h6ab1
Class class	b — All beta proteins
Fold Fold fold	b.1 — Immunoglobulin-like beta-sandwich
Superfamily Superfamily superfamily	b.1.27 — CalX-like
Family Family family	b.1.27.0 — automated matches

Domain ID domain_id	d3h6ab2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

CATH v4.4 (2 domains)

Domain ID domain_id	3h6aA00
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	2030 — CalX-beta domain

Domain ID domain_id	3h6aB00
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	40 — Immunoglobulin-like
Homologous superfamily homologous superfamily	2030 — CalX-beta domain

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8. Citations (1)

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Unit-cell length a length_a	50.310 Å
Unit-cell length b length_b	51.700 Å
Unit-cell length c length_c	87.440 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 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	1.608 Å
Low-resolution limit resolution_low	19.340 Å
R factor r_factor	0.1738
R_work r_work	0.1718
R_free r_free	0.2125

Description description	Integrin beta-4
Molecular weight formula_weight	13966.7 kDa
Source method src_method	man
Copy count entity_count	2

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	4038

Structure of the Calx-beta domain of integrin beta4 crystallized in the presence of calcium

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

Integrin beta-4

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

来源 Source

Entity 2 Entity 2 water

7. Fold Classification (SCOP + CATH) 6 domains

SCOP 2.08 (4 domains)

CATH v4.4 (2 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)

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

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	296

fit	/app/data/saxs_computation/h6/3h6a/3h6a.fit
pddf	/app/data/pr_computation/h6/3h6a/3h6a.pr.out
profile	/app/data/saxs_computation/h6/3h6a/3h6a.dat