SAXSdb — 4jf4

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

Beta-lactamase

Acinetobacter baumannii

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 31–273	Not recorded	EDO 1,2-ETHANEDIOL × 1 MER (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 4.1；277 K；0.06 M citric acid/0.04 M bis-tris propane, 16 % PEG3350, pH 4.1, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 2.14 Å R-free 0.254
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 31–273	Not recorded	MER (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 4.1；277 K；0.06 M citric acid/0.04 M bis-tris propane, 16 % PEG3350, pH 4.1, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 2.14 Å R-free 0.254

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 4JF4	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
4JF5 Structure of OXA-23 at pH 4.1 Deposited 2013-02-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–273（243 aa）	Not recorded	FLC CITRATE ANION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.1；277 K；0.06 M citric acid/0.04 M bis-tris propane, 16 % PEG3350, pH 4.1, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 1.15 Å R-free 0.162
4JF6 Structure of OXA-23 at pH 7.0 Deposited 2013-02-27	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 31–273（243 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	K POTASSIUM ION × 1 CL CHLORIDE ION × 4 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.2 M succinic acid, 20% PEG3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 2.50 Å R-free 0.285
4K0W X-ray crystal structure of OXA-23 A220 duplication clinical variant Deposited 2013-04-04	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 31–273（243 aa） Fragment：unp residues 31-273	Mutation：A220 insertion	CIT CITRIC ACID × 1 EDO 1,2-ETHANEDIOL × 4 BCT BICARBONATE ION × 4 NA SODIUM ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；296 K；0.2M sodium chloride, 0.1M phosphate, 0.1M citrate 20% w/v PEG 8000 , pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 1.20 Å R-free 0.202
4K0X X-ray Crystal Structure of OXA-23 from Acinetobacter baumannii Deposited 2013-04-04	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 31–273（243 aa） Fragment：UNP residues 31-273	Non-standard monomer：Yes (specific site not provided by mmCIF)	BCT BICARBONATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；5% w/v PGA-LM, 30% v/v PEG 550MME,0.1M Sodium acetate, OXA-23 in 50 mM sodium phosphate, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 1.61 Å R-free 0.192
6N6T OXA-23 mutant F110A/M221A low pH form Deposited 2018-11-27	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 31–273（243 aa） Fragment：UNP residues 31-273	Mutation：F110A/M221A	FLC CITRATE ANION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.1；293 K；0.06 M citric acid, 0.04 M bis-Tris propane, pH 4.1, 16% PEG3350	Resolution 1.25 Å R-free 0.180
6N6U OXA-23 mutant F110A/M221A low pH form imipenem complex Deposited 2018-11-27	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 32–273（242 aa） Fragment：UNP residues 32-273	Mutation：F110A/M221A	ID1 Imipenem × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.1；293 K；0.06 M citric acid, 0.04 M bis-Tris propane, pH 4.1, 16% PEG3350	Resolution 1.55 Å R-free 0.196
6N6V OXA-23 mutant F110A/M221A low pH form meropenem complex Deposited 2018-11-27	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 32–273（242 aa） Fragment：UNP residues 32-273	Mutation：F110A/M221A	KE1 meropenem, bound form × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.1；293 K；0.06 M citric acid, 0.04 M bis-Tris propane, pH 4.1, 16% PEG3350	Resolution 1.55 Å R-free 0.192
6N6W OXA-23 mutant F110A/M221A neutral pH form Deposited 2018-11-27	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 36–273（238 aa） Fragment：UNP residues 36-273	Mutation：F110A/M221A Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2 M succinic acid, pH 7.0, 20% PEG3350	Resolution 3.25 Å R-free 0.290
6N6X OXA-23 mutant F110A/M221A neutral pH form imipenem complex Deposited 2018-11-27	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 35–273（239 aa） Fragment：UNP residues 35-273	Mutation：F110A/M221A Non-standard monomer：Yes (specific site not provided by mmCIF)	ID1 Imipenem × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2 M succinic acid, pH 7.0, 20% PEG3350	Resolution 3.10 Å R-free 0.216
6N6Y OXA-23 mutant F110A/M221A neutral pH form meropenem complex Deposited 2018-11-27	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 35–273（239 aa） Fragment：UNP residues 35-273	Mutation：F110A/M221A Non-standard monomer：Yes (specific site not provided by mmCIF)	KE1 meropenem, bound form × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2 M succinic acid, pH 7.0, 20% PEG3350	Resolution 3.50 Å R-free 0.300
9NSW apo-OXA-23, pH 7.5 Deposited 2025-03-17	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 1–273（273 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.40 Å R-free 0.201
9NSX OXA-23-NA-1-157, 3 minute soak Deposited 2025-03-17	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 1–273（273 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y33 (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.57 Å R-free 0.205
9NSY OXA-23-NA-1-157, 4 minute soak Deposited 2025-03-17	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 1–273（273 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y33 (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.70 Å R-free 0.229
9NSZ OXA-23-NA-1-157, 6 minute soak Deposited 2025-03-17	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 1–273（273 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y33 (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.80 Å R-free 0.200
9NT0 OXA-23-meropenem, pH 7.5 Deposited 2025-03-17	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 1–273（273 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	MER (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.60 Å R-free 0.202
9ZOP OXA-23-JDB/PQ-1-219, 3 min soak Deposited 2025-12-16	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 1–273（273 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.90 Å R-free 0.252
9ZOQ OXA-23-JDB/PQ-1-219, 5 min soak Deposited 2025-12-16	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 1–273（273 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.65 Å R-free 0.234
9ZOR OXA-23-JDB/PQ-1-219, 10 min complex Deposited 2025-12-16	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 1–273（273 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1C3I (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid × 1 SO4 SULFATE ION × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.65 Å R-free 0.200
9ZOS OXA-23-JDB/PQ-1-219, 20 min complex Deposited 2025-12-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–273（273 aa）	Not recorded	A1C3I (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid × 1 SO4 SULFATE ION × 3 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.60 Å R-free 0.229
9ZOT OXA-23-JDB/PQ-1-219, 30 min complex Deposited 2025-12-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–273（273 aa）	Not recorded	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 A1C3I (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.75 Å R-free 0.198
9ZOU OXA-23-JDB/PQ-1-219, 40 min complex Deposited 2025-12-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–273（273 aa）	Not recorded	A1C3I (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.50 Å R-free 0.207
9ZOV OXA-23-JDB/PQ-1-219, 60 min complex Deposited 2025-12-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–273（273 aa）	Not recorded	CO2 CARBON DIOXIDE × 1 A1C3I (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.50 Å R-free 0.227
9ZOW OXA-23-JDB/PQ-1-219, 90 min complex Deposited 2025-12-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–273（273 aa）	Not recorded	CO2 CARBON DIOXIDE × 1 A1C3I (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350	Resolution 1.70 Å R-free 0.230

23 other PDB entries and 23 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	Q9L4P2_ACIBA
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–243； UniProt 31–273 Author chain B； PDBConstruct 1–243； UniProt 31–273

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	4jf4
Deposition date deposition_date	2013-02-27
Structure title title	OXA-23 meropenem complex
Keywords keywords	beta-lactamase, HYDROLASE-HYDROLASE INHIBITOR complex; HYDROLASE/HYDROLASE INHIBITOR
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	26.83 Å
Radius of gyration Rg (electron density) rg_electron	25.79 Å
Forward intensity I(0) i0	48381200.00
Molecular weight molecular_weight	55698.0 kDa
Excluded volume excluded_volume	70529 Å³
Envelope volume envelope_volume	83117 Å³
Hydration-shell volume shell_volume	27108 Å³
Envelope diameter envelope_diameter	86.7 Å
Shell Rg shell_rg	32.74 Å
Envelope Rg envelope_rg	25.80 Å
Shape Rg shape_rg	25.78 Å
Total Rg total_rg	26.63 Å
Total atoms total_atoms	3916
Residues n_residues	483
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	84.5 Å
Rg (real space) rg_real	26.84 Å
Rg uncertainty (real space) rg_real_error	0.60 Å
I(0) (real space) i0_real	4.8380e+07
I(0) uncertainty (real space) i0_real_error	6.7630e+05
Rg (reciprocal space) rg_reciprocal	26.84 Å
I(0) (reciprocal space) i0_reciprocal	48380000.0000
Solution quality estimate total_estimate	0.8991
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.2 Å
Skewness Skewness skewness	0.301
Kurtosis Kurtosis kurtosis	-0.576
Angular range angular_range	— – 0.2950 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	10380000.0000
Real-space data points n_real_points	60
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.939; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.898

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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	Beta-lactamase
Molecular weight formula_weight	27646.9 kDa
EC 编号 ec_number	3.5.2.6
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	4151

QIVQGHNQVIHQYFDEKNTSGVLVIQTDKKINLYGNALSRANTEYVPASTFKMLNALIGLENQKTDINEIFKWKGEKRSFTAWEKDMTLGEAMKLSAVPVYQELARRIGLDLMQKEVKRIGFGNAEIGQQVDNFWLVGPLKVTPIQEVEFVSQLAHTQLPFSEKVQANVKNMLLLEESNGYKIFGKTGWAMDIKPQVGWLTGWVEQPDGKIVAFALNMEMRSEMPASIRNELLMKSLKQLNII

来源 Source

来源生物 organism	Acinetobacter baumannii
NCBI Class编号 ncbi_taxonomy_id	470
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	1,2-ETHANEDIOL
Molecular weight formula_weight	62.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 non-polymer

Description description	;(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid ;
Molecular weight formula_weight	385.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	214

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d4jf4a_
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.3.1.0 — automated matches

Domain ID domain_id	d4jf4b_
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.3.1.0 — automated matches

CATH v4.4 (2 domains)

Domain ID domain_id	4jf4A00
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

Domain ID domain_id	4jf4B00
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	49.467 Å
Unit-cell length b length_b	44.533 Å
Unit-cell length c length_c	131.367 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	94.93 °
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	2.140 Å
Low-resolution limit resolution_low	36.817 Å
R factor r_factor	0.2021
R_work r_work	0.1993
R_free r_free	0.2541

fit	/app/data/saxs_computation/jf/4jf4/4jf4.fit
pddf	/app/data/pr_computation/jf/4jf4/4jf4.pr.out
profile	/app/data/saxs_computation/jf/4jf4/4jf4.dat

OXA-23 meropenem complex

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

Beta-lactamase

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