SAXSdb — 1g6a

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

BETA-LACTAMASE PSE-4

Pseudomonas aeruginosa

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 18–288	Mutation：R234K	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；ammonium sulfate, sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.75 Å R-free 0.209

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 1G6A	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1G68 PSE-4 CARBENICILLINASE, WILD TYPE Deposited 2000-11-03	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 18–288（271 aa）	Not recorded	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；ammonium sulfate, MgCl2, MOPS, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.95 Å R-free 0.212
4ID4 Crystal structure of chimeric beta-lactamase cTEM-17m Deposited 2012-12-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 145–185（41 aa）	Not recorded	CL CHLORIDE ION × 5 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；26% PEG 4000, 0.25M magnesium chloride, 0.1M TrisHCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.05 Å R-free 0.138
4QY5 Crystal structures of chimeric beta-lactamase cTEM-19m showing different conformations Deposited 2014-07-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 63–64（2 aa） Chain A 145–185（41 aa）	Not recorded	CL CHLORIDE ION × 4 MG MAGNESIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；30% PEG 4000, 0.2M magnesium chloride, 0.1M TrisHCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K	Resolution 1.50 Å R-free 0.161
4QY6 Crystal structures of chimeric beta-lactamase cTEM-19m showing different conformations Deposited 2014-07-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 63–64（2 aa） Chain A 145–185（41 aa）	Not recorded	CL CHLORIDE ION × 6 MG MAGNESIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；295 K；30% PEG 4000, 0.2M magnesium chloride, 0.1M TrisHCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.15 Å R-free 0.139
4R4R Crystal structure of chimeric beta-lactamase cTEM-19m at 1.2 angstrom resolution Deposited 2014-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 63–64（2 aa） Chain A 145–185（41 aa）	Not recorded	CL CHLORIDE ION × 4 MG MAGNESIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；295 K；30% PEG 4000, 0.2M magnesium chloride, 0.1M TrisHCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.20 Å R-free 0.138
4R4S Crystal structure of chimeric beta-lactamase cTEM-19m at 1.1 angstrom resolution Deposited 2014-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 63–64（2 aa） Chain A 145–185（41 aa）	Not recorded	CL CHLORIDE ION × 5 MG MAGNESIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；295 K；30% PEG 4000, 0.2M magnesium chloride, 0.1M TrisHCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.10 Å R-free 0.128
8J6Y Crystal structure of class A beta-lactamase PSE-4 WT- Apo state Deposited 2023-04-26	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 1–288（288 aa）	Not recorded	SO4 SULFATE ION × 16	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；2.5 M Ammonium sulfate, 0.1 M BIS-TRIS propane pH 7.0	Resolution 2.40 Å R-free 0.272

7 other PDB entries and 7 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	BLP4_PSEAE
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–271； UniProt 18–288

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	1g6a
Deposition date deposition_date	2000-11-03
Structure title title	PSE-4 CARBENICILLINASE, R234K MUTANT
Keywords keywords	class A beta-lactamase, carbenicillinase, R234K mutant, HYDROLASE; HYDROLASE
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	18.90 Å
Radius of gyration Rg (electron density) rg_electron	17.76 Å
Forward intensity I(0) i0	15177500.00
Molecular weight molecular_weight	29028.0 kDa
Excluded volume excluded_volume	36249 Å³
Envelope volume envelope_volume	40644 Å³
Hydration-shell volume shell_volume	18887 Å³
Envelope diameter envelope_diameter	61.9 Å
Shell Rg shell_rg	24.34 Å
Envelope Rg envelope_rg	18.16 Å
Shape Rg shape_rg	17.77 Å
Total Rg total_rg	18.70 Å
Total atoms total_atoms	2041
Residues n_residues	266
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	61.5 Å
Rg (real space) rg_real	18.80 Å
Rg uncertainty (real space) rg_real_error	0.33 Å
I(0) (real space) i0_real	1.5180e+07
I(0) uncertainty (real space) i0_real_error	1.6190e+05
Rg (reciprocal space) rg_reciprocal	18.81 Å
I(0) (reciprocal space) i0_reciprocal	15180000.0000
Solution quality estimate total_estimate	0.8031
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	3
Primary peak position r_peak_primary	23.9 Å
Skewness Skewness skewness	0.220
Kurtosis Kurtosis kurtosis	-0.296
Angular range angular_range	— – 0.4200 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	3380000.0000
Real-space data points n_real_points	73
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.815; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.000

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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	BETA-LACTAMASE PSE-4
Molecular weight formula_weight	29528.2 kDa
EC 编号 ec_number	3.5.2.6
Mutation mutation	R234K
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	2312

SSSKFQQVEQDVKAIEVSLSARIGVSVLDTQNGEYWDYNGNQRFPLTSTFKTIACAKLLYDAEQGKVNPNSTVEIKKADLVTYSPVIEKQVGQAITLDDACFATMTTSDNTAANIILSAVGGPKGVTDFLRQIGDKETRLDRIEPDLNEGKLGDLRDTTTPKAIASTLNKFLFGSALSEMNQKKLESWMVNNQVTGNLLRSVLPAGWNIADKSGAGGFGARSITAVVWSEHQAPIIVSIYLAQTQASMEERNDAIVKIGHSIFDVYTSQSR

来源 Source

来源生物 organism	Pseudomonas aeruginosa
NCBI Class编号 ncbi_taxonomy_id	287
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 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	258

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1g6aa_
Class class	e — Multi-domain proteins (alpha and beta)
Fold Fold fold	e.3 — beta-lactamase/transpeptidase-like
Superfamily Superfamily superfamily	e.3.1 — beta-lactamase/transpeptidase-like
Family Family family	e.3.1.1 — beta-Lactamase/D-ala carboxypeptidase

CATH v4.4 (1 domains)

Domain ID domain_id	1g6aA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	710 — Beta-lactamase
Homologous superfamily homologous superfamily	10 — DD-peptidase/beta-lactamase superfamily

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8. Citations (1)

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Unit-cell length a length_a	95.033 Å
Unit-cell length b length_b	95.033 Å
Unit-cell length c length_c	62.678 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	1.750 Å
Low-resolution limit resolution_low	23.050 Å
R factor r_factor	0.1780
R_work r_work	0.1780
R_free r_free	0.2090

fit	/app/data/saxs_computation/g6/1g6a/1g6a.fit
pddf	/app/data/pr_computation/g6/1g6a/1g6a.pr.out
profile	/app/data/saxs_computation/g6/1g6a/1g6a.dat

PSE-4 CARBENICILLINASE, R234K MUTANT

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

BETA-LACTAMASE PSE-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