SAXSdb — 5dae

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

AAEL006007-PA

Aedes aegypti

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 27–91	Fragment：UNP residues 27-91	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；sodium acetate, PEG 3350, PEG 400, Dioxane	Resolution 1.40 Å R-free 0.230
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 27–91	Fragment：UNP residues 27-91	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；sodium acetate, PEG 3350, PEG 400, Dioxane	Resolution 1.40 Å R-free 0.230

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 5DAE	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
7E50 Crystal structure of human microplasmin in complex with kazal-type inhibitor AaTI Deposited 2021-02-16	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 A 23–91（69 aa）	Not recorded	GOL GLYCEROL × 1 NA SODIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；0.2 M Ammonium formate, 20 % polyethylene glycol 3350 pH 6.6	Resolution 1.95 Å R-free 0.275

1 other PDB entries and 1 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	Q1HRB8_AEDAE
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–65； UniProt 27–91 Author chain B； PDBConstruct 1–65； UniProt 27–91

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	5dae
Deposition date deposition_date	2015-08-19
Structure title title	Kazal type inhibitor from salivary glands of Aedes aegypti mosquito
Keywords keywords	inhibitor, Kazal, trypsin, anticoagulant, PROTEIN BINDING; PROTEIN BINDING
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	15.58 Å
Radius of gyration Rg (electron density) rg_electron	14.46 Å
Forward intensity I(0) i0	3708140.00
Molecular weight molecular_weight	12150.0 kDa
Excluded volume excluded_volume	14669 Å³
Envelope volume envelope_volume	18814 Å³
Hydration-shell volume shell_volume	11353 Å³
Envelope diameter envelope_diameter	47.5 Å
Shell Rg shell_rg	19.68 Å
Envelope Rg envelope_rg	14.53 Å
Shape Rg shape_rg	14.46 Å
Total Rg total_rg	15.53 Å
Total atoms total_atoms	838
Residues n_residues	110
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	48.7 Å
Rg (real space) rg_real	15.49 Å
Rg uncertainty (real space) rg_real_error	0.36 Å
I(0) (real space) i0_real	3.7080e+06
I(0) uncertainty (real space) i0_real_error	4.2470e+04
Rg (reciprocal space) rg_reciprocal	15.50 Å
I(0) (reciprocal space) i0_reciprocal	3708000.0000
Solution quality estimate total_estimate	0.9050
Solution quality rating solution_quality	EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	21.6 Å
Skewness Skewness skewness	0.086
Kurtosis Kurtosis kurtosis	-0.495
Angular range angular_range	— – 0.5000 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	513800.0000
Real-space data points n_real_points	80
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.926; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.985

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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) 2 domains

CATH v4.4 (2 domains)

Domain ID domain_id	5daeA00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
Homologous superfamily homologous superfamily	30 —

Domain ID domain_id	5daeB00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
Homologous superfamily homologous superfamily	30 —

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8. Citations (1)

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Unit-cell length a length_a	26.136 Å
Unit-cell length b length_b	65.167 Å
Unit-cell length c length_c	27.662 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	116.50 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	4

Space group space_group	P 1 21 1
Space-group number int_tables_number	4
Crystal system crystal_system	—

Resolution resolution	1.400 Å
Low-resolution limit resolution_low	32.584 Å
R factor r_factor	0.1827
R_work r_work	0.1802
R_free r_free	0.2304

Description description	AAEL006007-PA
Molecular weight formula_weight	7362.3 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	927

Kazal type inhibitor from salivary glands of Aedes aegypti mosquito

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

AAEL006007-PA

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) 2 domains

CATH v4.4 (2 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)

来源生物 organism	Aedes aegypti
通用名 common_name	Yellowfever mosquito
NCBI Class编号 ncbi_taxonomy_id	7159
宿主生物 host_organism	Komagataella pastoris GS115

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	89

fit	/app/data/saxs_computation/da/5dae/5dae.fit
pddf	/app/data/pr_computation/da/5dae/5dae.pr.out
profile	/app/data/saxs_computation/da/5dae/5dae.dat