BMRB Entry 31113

Name: Carboxy terminus of Oleate Hydratase in phosphate buffer
Published: 2024-01-26

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PDB ID: 8um2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31113
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Carboxy terminus of Oleate Hydratase in phosphate buffer

Deposition date:

2023-10-17

Original release date:

2024-01-26

Authors:

Grace, C.; Radka, C.

Citation:

Citation: Radka, Christopher; Grace, Christy; Hasdemir, Hale; Li, Yupeng; Rodriguez, Carlos; Rodrigues, Patrick; Oldham, Michael; Qayyum, M Zuhaib; Pitre, Aaron; MacCain, William; Kalathur, Ravi; Tajkhorshid, Emad; Rock, Charles. "The carboxy terminus causes interfacial assembly of oleate hydratase on a membrane bilayer" J. Biol. Chem. 300, 105627-105627 (2024).
PubMed: 38211817

Assembly members:

Assembly members:
entity_1, polymer, 42 residues, 4906.807 Da.

Natural source:

Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1545806 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: shuttle vector pBUS1-Pcap

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NDHQDLREITKDSKMQKLAL AGFLKKIKGTYIESLLKEHK LL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	156
15N chemical shifts	39
1H chemical shifts	336

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 42 residues - 4906.807 Da.

1

ASN

ASP

HIS

GLN

ASP

LEU

ARG

GLU

ILE

THR

2

LYS

ASP

SER

LYS

MET

GLN

LYS

LEU

ALA

LEU

3

ALA

GLY

PHE

LEU

LYS

ILE

LYS

GLY

THR

4

TYR

ILE

GLU

SER

LEU

LYS

GLU

HIS

LYS

5

LEU

Samples:

sample_1: Carboxy terminus of Oleate Hydratase 2 mM; potassium phosphate 50 mM; TRIS 20 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

NMRFAM-SPARKY, Woonghee Lee - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker AVANCE NEO 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks