5CTJ

Structure of a single tryptophan mutant of Acetobacter aceti PurE containing 5-fluorotryptophan

PDB DOI: https://doi.org/10.2210/pdb5CTJ/pdb

Classification: ISOMERASE
Organism(s): Acetobacter aceti 1023
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2015-07-24 Released: 2016-08-03
Deposition Author(s): Sullivan, K.L., Kappock, T.J.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.93 ?
R-Value Free: 0.169
R-Value Work: 0.141
R-Value Observed: 0.142

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

This is version 1.1 of the entry. See complete history.

Literature

Structure of a single tryptophan mutant of Acetobacter aceti PurE

Sullivan, K.L., Tranchimand, S., Kappock, T.J.

To be published.

Macromolecule Content

Total Structure Weight: 38.06 kDa
Atom Count: 2,591
Modelled Residue Count: 319
Deposited Residue Count: 366
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
N5-carboxyaminoimidazole ribonucleotide mutase	A, B	183	Acetobacter aceti 1023	Mutation(s): 2 Gene Names: purE, AZ09_02690 EC: 5.4.99.18
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PG0 Query on PG0 Download Ideal Coordinates CCD File SDF format, chain G [auth B] MOL2 format, chain G [auth B] mmCIF format, chain G [auth B]	G [auth B]	2-(2-METHOXYETHOXY)ETHANOL C₅ H₁₂ O₃ SBASXUCJHJRPEV-UHFFFAOYSA-N		Interactions Focus chain G [auth B] Interactions & Density Focus chain G [auth B]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain F [auth B] MOL2 format, chain C [auth A] MOL2 format, chain F [auth B] mmCIF format, chain C [auth A] mmCIF format, chain F [auth B]	C [auth A], F [auth B]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain C [auth A] Focus chain F [auth B] Interactions & Density Focus chain C [auth A] Focus chain F [auth B]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A] mmCIF format, chain D [auth A]	D [auth A]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Interactions & Density Focus chain D [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain E [auth A] MOL2 format, chain E [auth A] mmCIF format, chain E [auth A]	E [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain E [auth A] Interactions & Density Focus chain E [auth A]

Modified Residues 1 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
FTR Query on FTR	A, B	L-PEPTIDE LINKING	C₁₁ H₁₁ F N₂ O₂		TRP

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.93 ?
R-Value Free: 0.169
R-Value Work: 0.141
R-Value Observed: 0.142
Space Group: I 4 2 2

Unit Cell:

Length ( ? )	Angle ( ? )
a = 98.764	α = 90
b = 98.764	β = 90
c = 165.07	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
PHASER	phasing

Structure Validation

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Entry History

Deposition Data

Released Date: 2016-08-03

Deposition Author(s):

Sullivan, K.L.

Kappock, T.J.

Revision History (Full details and data files)

Version 1.0: 2016-08-03
Type: Initial release
Version 1.1: 2023-09-27
Changes: Data collection, Database references, Derived calculations, Refinement description

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Help and Resources

5CTJ

Structure of a single tryptophan mutant of Acetobacter aceti PurE containing 5-fluorotryptophan

Structure of a single tryptophan mutant of Acetobacter aceti PurE

Entity ID: 1

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Deposition Data

Revision History (Full details and data files)