SAXSdb — 4tss

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

TOXIC SHOCK SYNDROME TOXIN-1

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 41–234	Not recorded	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 6；14% PEG 8000, 0.2 M ZN ACETATE, 0.1 M NA CACODYLATE, PH 6, pH 6.0	Resolution 2.75 Å

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 4TSS	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AW7 Q136A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-11	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Mutation：CHAIN A, Q136A, CHAIN B, Q336A, CHAIN C, Q536A, CHAIN D, Q736A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；pH 7.5	Resolution 1.95 Å
1AW7 Q136A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-11	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Mutation：CHAIN A, Q136A, CHAIN B, Q336A, CHAIN C, Q536A, CHAIN D, Q736A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；pH 7.5	Resolution 1.95 Å
1AW7 Q136A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-11	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–234（194 aa）	Mutation：CHAIN A, Q136A, CHAIN B, Q336A, CHAIN C, Q536A, CHAIN D, Q736A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；pH 7.5	Resolution 1.95 Å
1AW7 Q136A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-11	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 41–234（194 aa）	Mutation：CHAIN A, Q136A, CHAIN B, Q336A, CHAIN C, Q536A, CHAIN D, Q736A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；pH 7.5	Resolution 1.95 Å
1QIL INACTIVE MUTANT TOXIC SHOCK SYNDROME TOXIN-1 AT 2.5 A Deposited 1997-03-27	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Mutation：H135A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.275
1QIL INACTIVE MUTANT TOXIC SHOCK SYNDROME TOXIN-1 AT 2.5 A Deposited 1997-03-27	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Mutation：H135A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.275
1QIL INACTIVE MUTANT TOXIC SHOCK SYNDROME TOXIN-1 AT 2.5 A Deposited 1997-03-27	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–234（194 aa）	Mutation：H135A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.275
1TS2 T128A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-09	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Mutation：T128A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 2.30 Å
1TS2 T128A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-09	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Mutation：T128A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 2.30 Å
1TS2 T128A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-09	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–234（194 aa）	Mutation：T128A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 2.30 Å
1TS3 H135A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Mutation：H135A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 2.00 Å
1TS3 H135A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Mutation：H135A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 2.00 Å
1TS3 H135A MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–234（194 aa）	Mutation：H135A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 2.00 Å
1TS4 Q139K MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Mutation：Q139K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 3.40 Å R-free 0.287
1TS4 Q139K MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Mutation：Q139K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 3.40 Å R-free 0.287
1TS5 I140T MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Mutation：I140T	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 3.10 Å
1TS5 I140T MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS Deposited 1997-10-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Mutation：I140T	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 3.10 Å
2QIL TOXIC SHOCK SYNDROME TOXIN-1 AT 2.07 A RESOLUTION Deposited 1997-03-27	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.07 Å
2QIL TOXIC SHOCK SYNDROME TOXIN-1 AT 2.07 A RESOLUTION Deposited 1997-03-27	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.07 Å
2QIL TOXIC SHOCK SYNDROME TOXIN-1 AT 2.07 A RESOLUTION Deposited 1997-03-27	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–234（194 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.07 Å
2TSS TOXIC SHOCK SYNDROME TOXIN-1 FROM STAPHYLOCOCCUS AUREUS: ORTHORHOMBICC222(1) CRYSTAL FORM Deposited 1996-12-04	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.5；50-100 MM CITRATE-PHOSPHATE OR ACETATE BUFFER, PH 4-5, 4-8% PEG 4000, 0.25-1M LICL, pH 4.5	Resolution 2.05 Å
2TSS TOXIC SHOCK SYNDROME TOXIN-1 FROM STAPHYLOCOCCUS AUREUS: ORTHORHOMBICC222(1) CRYSTAL FORM Deposited 1996-12-04	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.5；50-100 MM CITRATE-PHOSPHATE OR ACETATE BUFFER, PH 4-5, 4-8% PEG 4000, 0.25-1M LICL, pH 4.5	Resolution 2.05 Å
2TSS TOXIC SHOCK SYNDROME TOXIN-1 FROM STAPHYLOCOCCUS AUREUS: ORTHORHOMBICC222(1) CRYSTAL FORM Deposited 1996-12-04	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–234（194 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.5；50-100 MM CITRATE-PHOSPHATE OR ACETATE BUFFER, PH 4-5, 4-8% PEG 4000, 0.25-1M LICL, pH 4.5	Resolution 2.05 Å
3TSS TOXIC SHOCK SYNDROME TOXIN-1 TETRAMUTANT, P2(1) CRYSTAL FORM Deposited 1996-12-11	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Mutation：T69I, Y80W, E132K, I140T	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；50 MM ACETATE BUFFER, PH 6.6-7.2, 24-32% PEG 4000, 200 MM AMMONIUM ACETATE	Resolution 1.90 Å
4OHJ Crystal structure of toxic shock syndrome toxin-1 (TSST-1) from Staphylococcus aureus Deposited 2014-01-17	Different construct 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 22–234（213 aa） Fragment：UNP residues 22-234	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.2 M Sodium Chloride, 0.1 M Bis-Tris, 25% PEG3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.28 Å R-free 0.177
4OHJ Crystal structure of toxic shock syndrome toxin-1 (TSST-1) from Staphylococcus aureus Deposited 2014-01-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 22–234（213 aa） Fragment：UNP residues 22-234	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.2 M Sodium Chloride, 0.1 M Bis-Tris, 25% PEG3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.28 Å R-free 0.177
5TSS TOXIC SHOCK SYNDROME TOXIN-1: ORTHORHOMBIC P222(1) CRYSTAL FORM Deposited 1996-12-11	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–234（194 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；50 MM TRIS-MALATE BUFFER, PH 5.8-6.6, 24% PEG 4000, 0.5-1 M LICL, pH 6.5	Resolution 2.90 Å
5TSS TOXIC SHOCK SYNDROME TOXIN-1: ORTHORHOMBIC P222(1) CRYSTAL FORM Deposited 1996-12-11	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–234（194 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；50 MM TRIS-MALATE BUFFER, PH 5.8-6.6, 24% PEG 4000, 0.5-1 M LICL, pH 6.5	Resolution 2.90 Å

11 other PDB entries and 28 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	TSST_STAAU
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–194； UniProt 41–234

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	4tss
Deposition date deposition_date	1996-12-11
Structure title title	TOXIC SHOCK SYNDROME TOXIN-1: TETRAGONAL P4(1)2(1)2 CRYSTAL FORM
Keywords keywords	TOXIN, SUPERANTIGEN; 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	18.52 Å
Radius of gyration Rg (electron density) rg_electron	17.29 Å
Forward intensity I(0) i0	8936370.00
Molecular weight molecular_weight	22139.0 kDa
Excluded volume excluded_volume	27769 Å³
Envelope volume envelope_volume	32457 Å³
Hydration-shell volume shell_volume	16007 Å³
Envelope diameter envelope_diameter	65.2 Å
Shell Rg shell_rg	23.12 Å
Envelope Rg envelope_rg	17.65 Å
Shape Rg shape_rg	17.23 Å
Total Rg total_rg	18.46 Å
Total atoms total_atoms	1560
Residues n_residues	194
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	63.0 Å
Rg (real space) rg_real	18.47 Å
Rg uncertainty (real space) rg_real_error	0.43 Å
I(0) (real space) i0_real	8.9360e+06
I(0) uncertainty (real space) i0_real_error	1.1910e+05
Rg (reciprocal space) rg_reciprocal	18.48 Å
I(0) (reciprocal space) i0_reciprocal	8936000.0000
Solution quality estimate total_estimate	0.8003
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	3
Primary peak position r_peak_primary	21.6 Å
Skewness Skewness skewness	0.271
Kurtosis Kurtosis kurtosis	-0.318
Angular range angular_range	— – 0.4300 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	1828000.0000
Real-space data points n_real_points	74
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.803; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; 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	d4tssa1
Class class	b — All beta proteins
Fold Fold fold	b.40 — OB-fold
Superfamily Superfamily superfamily	b.40.2 — Bacterial enterotoxins
Family Family family	b.40.2.2 — Superantigen toxins, N-terminal domain

Domain ID domain_id	d4tssa2
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.15 — beta-Grasp (ubiquitin-like)
Superfamily Superfamily superfamily	d.15.6 — Superantigen toxins, C-terminal domain
Family Family family	d.15.6.1 — Superantigen toxins, C-terminal domain

CATH v4.4 (2 domains)

Domain ID domain_id	4tssA01
Class class	3 — Alpha Beta
Architecture architecture	10 — Roll
Topology topology	20 — Ubiquitin-like (UB roll)
Homologous superfamily homologous superfamily	120 —

Domain ID domain_id	4tssA02
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
Homologous superfamily homologous superfamily	110 —

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8. Citations (2)

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Unit-cell length a length_a	47.300 Å
Unit-cell length b length_b	47.300 Å
Unit-cell length c length_c	205.800 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	2.750 Å
Low-resolution limit resolution_low	5.000 Å
R factor r_factor	0.1910
R_work r_work	0.1910
R_free r_free	—

Description description	TOXIC SHOCK SYNDROME TOXIN-1
Molecular weight formula_weight	22103.8 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	1560

TOXIC SHOCK SYNDROME TOXIN-1: TETRAGONAL P4(1)2(1)2 CRYSTAL FORM

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

TOXIC SHOCK SYNDROME TOXIN-1

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 non-polymer

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

8. Citations (2)

9. Files and Curves (10)

Files (7)

Curves (3)

Description description	ZINC ION
Molecular weight formula_weight	65.4 kDa
Source method src_method	syn
Copy count entity_count	1

fit	/app/data/saxs_computation/ts/4tss/4tss.fit
pddf	/app/data/pr_computation/ts/4tss/4tss.pr.out
profile	/app/data/saxs_computation/ts/4tss/4tss.dat