SAXSdb — 3tiq

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

Surface protein G

Staphylococcus aureus subsp. aureus NCTC 8325

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 419–629	Fragment：UNP Residues 419-629	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.2M magnesium chloride, 0.1M Bis-Tris, 25% PEG3350, pH 5.5, vapor diffusion sitting drop, temperature 293K	Resolution 1.87 Å R-free 0.266
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 419–629	Fragment：UNP Residues 419-629	MG MAGNESIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.2M magnesium chloride, 0.1M Bis-Tris, 25% PEG3350, pH 5.5, vapor diffusion sitting drop, temperature 293K	Resolution 1.87 Å R-free 0.266

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 3TIQ	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
3TIP Crystal structure of Staphylococcus aureus SasG E-G52 module Deposited 2011-08-21	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 502–629（128 aa） Fragment：UNP Residues 498-629	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；0.2M ammonium chloride, 20% PEG3350, pH 7.4, vapor diffusion sitting drop, temperature 293K	Resolution 1.70 Å R-free 0.239
4WVE Crystal structure of the Staphylococcus aureus SasG G52-E2-G53 module Deposited 2014-11-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 545–757（213 aa） Fragment：UNP residues 545-757	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.2 M magnesium chloride, 0.1 M HEPES, 30% PEG400, pH 7.5	Resolution 1.60 Å R-free 0.249
4WVE Crystal structure of the Staphylococcus aureus SasG G52-E2-G53 module Deposited 2014-11-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 545–757（213 aa） Fragment：UNP residues 545-757	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.2 M magnesium chloride, 0.1 M HEPES, 30% PEG400, pH 7.5	Resolution 1.60 Å R-free 0.249
5DBL Crystal structure of the Staphylococcus aureus SasG E1-G52 Y625W mutant Deposited 2015-08-21	Different construct 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 502–629（128 aa） Fragment：UNP residues 498-629	Mutation：Y625W	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；100 mM citrate pH 5, 20% PEG 6000	Resolution 1.60 Å R-free 0.207
7SMH Structure of SASG A-domain (residues 163-419) from Staphylococcus aureus Deposited 2021-10-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 144–423（280 aa） Fragment：A domain (UNP residues 144-423)	Not recorded	CA CALCIUM ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；20% PEG3350, 0.2 M sodium malonate, pH 5.0	Resolution 1.65 Å R-free 0.226
7SMH Structure of SASG A-domain (residues 163-419) from Staphylococcus aureus Deposited 2021-10-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 144–423（280 aa） Fragment：A domain (UNP residues 144-423)	Not recorded	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；20% PEG3350, 0.2 M sodium malonate, pH 5.0	Resolution 1.65 Å R-free 0.226
7SMH Structure of SASG A-domain (residues 163-419) from Staphylococcus aureus Deposited 2021-10-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 144–423（280 aa） Fragment：A domain (UNP residues 144-423)	Not recorded	CA CALCIUM ION × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；20% PEG3350, 0.2 M sodium malonate, pH 5.0	Resolution 1.65 Å R-free 0.226
7SMH Structure of SASG A-domain (residues 163-419) from Staphylococcus aureus Deposited 2021-10-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 144–423（280 aa） Fragment：A domain (UNP residues 144-423)	Not recorded	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；20% PEG3350, 0.2 M sodium malonate, pH 5.0	Resolution 1.65 Å R-free 0.226

4 other PDB entries and 8 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	SASG_STAA8
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 4–214； UniProt 419–629 Author chain B； PDBConstruct 4–214； UniProt 419–629

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	3tiq
Deposition date deposition_date	2011-08-21
Structure title title	Crystal structure of Staphylococcus aureus SasG G51-E-G52 module
Keywords keywords	single-layer beta sheet, biofilm formation, surface, STRUCTURAL PROTEIN; STRUCTURAL PROTEIN
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	56.60 Å
Radius of gyration Rg (electron density) rg_electron	60.41 Å
Forward intensity I(0) i0	33372200.00
Molecular weight molecular_weight	47103.0 kDa
Excluded volume excluded_volume	59304 Å³
Envelope volume envelope_volume	107690 Å³
Hydration-shell volume shell_volume	20269 Å³
Envelope diameter envelope_diameter	246.7 Å
Shell Rg shell_rg	39.94 Å
Envelope Rg envelope_rg	63.29 Å
Shape Rg shape_rg	60.25 Å
Total Rg total_rg	59.87 Å
Total atoms total_atoms	3315
Residues n_residues	424
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	224.2 Å
Rg (real space) rg_real	58.22 Å
Rg uncertainty (real space) rg_real_error	4.17 Å
I(0) (real space) i0_real	3.3360e+07
I(0) uncertainty (real space) i0_real_error	8.0610e+05
Rg (reciprocal space) rg_reciprocal	55.23 Å
I(0) (reciprocal space) i0_reciprocal	33220000.0000
Solution quality estimate total_estimate	0.6396
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	40.0 Å
Skewness Skewness skewness	0.783
Kurtosis Kurtosis kurtosis	0.076
Angular range angular_range	— – 0.1400 Å⁻¹
Current regularization parameter α current_alpha	0.0013
Highest regularization parameter α highest_alpha	2941000.0000
Real-space data points n_real_points	29
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.108; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.054; Smooth: 0.932

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Surface protein G
Molecular weight formula_weight	23709.7 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	3960

PHMAPKTITELEKKVEEIPFKKERKFNPDLAPGTEKVTREGQKGEKTITTPTLKNPLTGVIISKGEPKEEITKDPINELTEYGPETIAPGHRDEFDPKLPTGEKEEVPGKPGIKNPETGDVVRPPVDSVTKYGPVKGDSIVEKEEIPFEKERKFNPDLAPGTEKVTREGQKGEKTITTPTLKNPLTGEIISKGESKEEITKDPINELTEYGPET

来源 Source

来源生物 organism	Staphylococcus aureus subsp. aureus NCTC 8325
NCBI Class编号 ncbi_taxonomy_id	93061
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Molecular weight formula_weight	122.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 non-polymer

Description description	MAGNESIUM ION
Molecular weight formula_weight	24.3 kDa
Source method src_method	syn
Copy count entity_count	5

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	636

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7. Fold Classification (SCOP + CATH) 2 domains

CATH v4.4 (2 domains)

Domain ID domain_id	3tiqA00
Class class	2 — Mainly Beta
Architecture architecture	20 — Single Sheet
Topology topology	230 — Resuscitation-promoting factor rpfb fold
Homologous superfamily homologous superfamily	30 —

Domain ID domain_id	3tiqB00
Class class	2 — Mainly Beta
Architecture architecture	20 — Single Sheet
Topology topology	230 — Resuscitation-promoting factor rpfb fold
Homologous superfamily homologous superfamily	30 —

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8. Citations (1)

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Unit-cell length a length_a	45.486 Å
Unit-cell length b length_b	84.771 Å
Unit-cell length c length_c	71.689 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	100.39 °
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	1.874 Å
Low-resolution limit resolution_low	41.297 Å
R factor r_factor	0.2083
R_work r_work	0.2052
R_free r_free	0.2662

fit	/app/data/saxs_computation/ti/3tiq/3tiq.fit
pddf	/app/data/pr_computation/ti/3tiq/3tiq.pr.out
profile	/app/data/saxs_computation/ti/3tiq/3tiq.dat

Crystal structure of Staphylococcus aureus SasG G51-E-G52 module

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

Surface protein G

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