1rqr

Crystal structure and mechanism of a bacterial fluorinating enzyme, product complex

Method: X-RAY DIFFRACTION

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

;5'-fluoro-5'-deoxyadenosine synthase ;

Streptomyces cattleya

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein homooligomer	Homooligomer	Protein 6	5'-FLUORO-5'-DEOXYADENOSINE × 6 METHIONINE × 6 water × 6	Consistent with protein count
2	Protein homooligomer	Homooligomer	Protein 6	5'-FLUORO-5'-DEOXYADENOSINE × 6 METHIONINE × 6 water × 6	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	Q70GK9_STRCT
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–299； UniProt 1–299 Author chain B； PDBConstruct 1–299； UniProt 1–299 Author chain C； PDBConstruct 1–299； UniProt 1–299

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	1rqr
Deposition date deposition_date	2003-12-07
Structure title title	Crystal structure and mechanism of a bacterial fluorinating enzyme, product complex
Keywords keywords	fluorinase, central 7 stranded beta sheets, anti-parallel beta sheets, TRANSFERASE; TRANSFERASE
Experimental Method method	X-RAY DIFFRACTION

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3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

1rqr__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

1rqr__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

1rqr__assembly_1__model_1 | P(r) · Pending

P(r) will be calculated and displayed separately for the same assembly/model.

Rg（Guinier）	40.17 Å
Rg (electron density)	39.84 Å
Total Rg	40.07 Å
Atom count	13488
Residues	1716
Excluded volume	239220 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`1rqr__assembly_1__model_1`	hexameric （6）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`1rqr__assembly_2__model_1`	hexameric （6）	Success	4.1.3-1-20251215 (887e7ef)	View Download

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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	;5'-fluoro-5'-deoxyadenosine synthase ;
Molecular weight formula_weight	32682.9 kDa
EC 编号 ec_number	2.5.1.63
Source method src_method	man
Copy count entity_count	3

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C
Atom count atom_count	6903

MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYSREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR

Source Source

Source organism organism	Streptomyces cattleya
NCBI taxonomy ID ncbi_taxonomy_id	29303
Host organism host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	5'-FLUORO-5'-DEOXYADENOSINE
Molecular weight formula_weight	269.2 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 3 Entity 3 non-polymer

Description description	METHIONINE
Molecular weight formula_weight	149.2 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	159

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6. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

Domain ID domain_id	d1rqra1
Class class	b — All beta proteins
Fold Fold fold	b.141 — Bacterial fluorinating enzyme, C-terminal domain
Superfamily Superfamily superfamily	b.141.1 — Bacterial fluorinating enzyme, C-terminal domain
Family Family family	b.141.1.1 — Bacterial fluorinating enzyme, C-terminal domain

Domain ID domain_id	d1rqra2
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.132 — Bacterial fluorinating enzyme, N-terminal domain
Superfamily Superfamily superfamily	c.132.1 — Bacterial fluorinating enzyme, N-terminal domain
Family Family family	c.132.1.1 — Bacterial fluorinating enzyme, N-terminal domain

Domain ID domain_id	d1rqrb1
Class class	b — All beta proteins
Fold Fold fold	b.141 — Bacterial fluorinating enzyme, C-terminal domain
Superfamily Superfamily superfamily	b.141.1 — Bacterial fluorinating enzyme, C-terminal domain
Family Family family	b.141.1.1 — Bacterial fluorinating enzyme, C-terminal domain

Domain ID domain_id	d1rqrb2
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.132 — Bacterial fluorinating enzyme, N-terminal domain
Superfamily Superfamily superfamily	c.132.1 — Bacterial fluorinating enzyme, N-terminal domain
Family Family family	c.132.1.1 — Bacterial fluorinating enzyme, N-terminal domain

Domain ID domain_id	d1rqrc1
Class class	b — All beta proteins
Fold Fold fold	b.141 — Bacterial fluorinating enzyme, C-terminal domain
Superfamily Superfamily superfamily	b.141.1 — Bacterial fluorinating enzyme, C-terminal domain
Family Family family	b.141.1.1 — Bacterial fluorinating enzyme, C-terminal domain

Domain ID domain_id	d1rqrc2
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.132 — Bacterial fluorinating enzyme, N-terminal domain
Superfamily Superfamily superfamily	c.132.1 — Bacterial fluorinating enzyme, N-terminal domain
Family Family family	c.132.1.1 — Bacterial fluorinating enzyme, N-terminal domain

CATH v4.4 (6 domains)

Domain ID domain_id	1rqrA01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	10790 — S-adenosyl-l-methionine hydroxide adenosyltransferase, N-terminal

Domain ID domain_id	1rqrA02
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
Homologous superfamily homologous superfamily	90 — Bacterial fluorinating enzyme like

Domain ID domain_id	1rqrB01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	10790 — S-adenosyl-l-methionine hydroxide adenosyltransferase, N-terminal

Domain ID domain_id	1rqrB02
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
Homologous superfamily homologous superfamily	90 — Bacterial fluorinating enzyme like

Domain ID domain_id	1rqrC01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	10790 — S-adenosyl-l-methionine hydroxide adenosyltransferase, N-terminal

Domain ID domain_id	1rqrC02
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
Homologous superfamily homologous superfamily	90 — Bacterial fluorinating enzyme like

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Unit-cell length a length_a	76.184 Å
Unit-cell length b length_b	129.923 Å
Unit-cell length c length_c	183.872 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	24

Space group space_group	C 2 2 21
Space-group number int_tables_number	20
Crystal system crystal_system	—

Resolution resolution	2.670 Å
Low-resolution limit resolution_low	91.290 Å
R factor r_factor	0.1763
R_work r_work	0.1733
R_free r_free	0.2318

Crystal structure and mechanism of a bacterial fluorinating enzyme, product complex

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

;5'-fluoro-5'-deoxyadenosine synthase ;

State in the Current Structure

Other States of the Same Protein in the Database

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

1rqr__assembly_1__model_1

1rqr__assembly_1__model_1 | I(q)

1rqr__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 water

6. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

CATH v4.4 (6 domains)

7. Citations (2)

Crystal structure and mechanism of a bacterial fluorinating enzyme, product complex

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

;5'-fluoro-5'-deoxyadenosine synthase ;

State in the Current Structure

Other States of the Same Protein in the Database

Monomer

Homodimer

Homotetramer

Other homooligomers

Heteromeric or nucleic-acid complex

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

1rqr__assembly_1__model_1

1rqr__assembly_1__model_1 | I(q)

1rqr__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 water

6. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

CATH v4.4 (6 domains)

7. Citations (2)