BMRB Entry 30693

Name: EROS3 RDC and NOE Derived Ubiquitin Ensemble
Published: 2020-01-02

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PDB ID: 6v5d
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30693
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: EROS3 RDC and NOE Derived Ubiquitin Ensemble PubMed: 31838619

Deposition date: 2019-12-04 Original release date: 2020-01-02

Authors: Lange, O.; Lakomek, N.; Smith, C.; Griesinger, C.; de Groot, B.

Citation: Smith, C.; Mazur, A.; Rout, A.; Becker, S.; Lee, D.; de Groot, B.; Griesinger, C.. "Enhancing NMR derived ensembles with kinetics on multiple timescales." J. Biomol. NMR 74, 27-43 (2019).

Assembly members:
entity_1, polymer, 76 residues, 8576.831 Da.

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
entity_1: MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	344
15N chemical shifts	83
1H chemical shifts	570

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 76 residues - 8576.831 Da.

1

MET

GLN

ILE

PHE

VAL

LYS

THR

LEU

THR

GLY

2

LYS

THR

ILE

THR

LEU

GLU

VAL

GLU

PRO

SER

3

ASP

THR

ILE

GLU

ASN

VAL

LYS

ALA

LYS

ILE

4

GLN

ASP

LYS

GLU

GLY

ILE

PRO

ASP

GLN

5

GLN

ARG

LEU

ILE

PHE

ALA

GLY

LYS

GLN

LEU

6

GLU

ASP

GLY

ARG

THR

LEU

SER

ASP

TYR

ASN

7

ILE

GLN

LYS

GLU

SER

THR

LEU

HIS

LEU

VAL

8

LEU

ARG

LEU

ARG

GLY

Samples:

sample_1: Ubiquitin, [U-100% 13C; U-100% 15N], 0.9 mM; Na phosphate buffer 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment

GROMACS, Lindahl, van der Spoel, Hess, Abraham - refinement

NMR spectrometers:

Bruker AVANCE DRX 600 MHz
Bruker AVANCE DRX 700 MHz
Bruker AVANCE DRX 800 MHz

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