SAXSdb — 9u9u

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

Fluoroacetate dehalogenase

Rhodopseudomonas palustris CGA009

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein homooligomer	Homooligomer	Protein 2	3-[4-(trifluoromethyl)phenyl]propanoic acid × 2 water × 2	Consistent with protein count
2	Protein homooligomer	Homooligomer	Protein 2	3-[4-(trifluoromethyl)phenyl]propanoic acid × 2 water × 2	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	DEHA_RHOPA
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–302； UniProt 1–302 Author chain B； PDBConstruct 1–302； UniProt 1–302 Author chain C； PDBConstruct 1–302； UniProt 1–302 Author chain D； PDBConstruct 1–302； UniProt 1–302

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	9u9u
Deposition date deposition_date	2025-03-29
Last revision last_revision	2025-12-31
Structure title title	Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Lys/Trp185Tyr/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid
Keywords keywords	Fluoroacetate dehalogenase, 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.

9u9u__assembly_2__model_1

Assembly 2 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

9u9u__assembly_2__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

9u9u__assembly_2__model_1 | P(r) · Pending

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

Rg（Guinier）	27.30 Å
Rg (electron density)	26.69 Å
Total Rg	27.44 Å
Atom count	4698
Residues	597
Excluded volume	83202 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`9u9u__assembly_1__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`9u9u__assembly_2__model_1`	dimeric （2）	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 (3)

Entity 1 Entity 1 polymer

Description description	Fluoroacetate dehalogenase
Molecular weight formula_weight	33646.2 kDa
EC 编号 ec_number	3.8.1.3
Mutation mutation	K181M,W185Y,H280A
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D
Atom count atom_count	9622

MPDLADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPKLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVHFALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKIYHWSFLAQPAPLPENLLGGDPDFYVKAMLASYTRAGDLSAFDPRAVEHYRIAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGIAQSAATPLDVWRKWASDVQGAPIESGAFLPEEAPDQTAEALVRFFSAAP

Source Source

Source organism organism	Rhodopseudomonas palustris CGA009
NCBI taxonomy ID ncbi_taxonomy_id	258594
Host organism host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	3-[4-(trifluoromethyl)phenyl]propanoic acid
Molecular weight formula_weight	218.2 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	233

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Unit-cell length a length_a	84.698 Å
Unit-cell length b length_b	86.952 Å
Unit-cell length c length_c	86.020 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	109.28 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

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

Resolution resolution	2.600 Å
Low-resolution limit resolution_low	26.650 Å
R factor r_factor	0.1987
R_work r_work	0.1956
R_free r_free	0.2542

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Lys/Trp185Tyr/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid

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

Fluoroacetate dehalogenase

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

9u9u__assembly_2__model_1

9u9u__assembly_2__model_1 | I(q)

9u9u__assembly_2__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 (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 water

7. Citations (1)

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Lys/Trp185Tyr/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid

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

Fluoroacetate dehalogenase

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

9u9u__assembly_2__model_1

9u9u__assembly_2__model_1 | I(q)

9u9u__assembly_2__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 (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 water

7. Citations (1)