BMRB Entry 30200

Name: Sparse-restraint solution NMR structure of micelle-solubilized cytosolic amino terminal domain of C. elegans mechanosensory ion channel MEC-4 refined by restrained Rosetta
Published: 2017-01-26

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PDB ID: 5ttt
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30200
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Sparse-restraint solution NMR structure of micelle-solubilized cytosolic amino terminal domain of C. elegans mechanosensory ion channel MEC-4 refined by restrained Rosetta

Deposition date: 2016-11-04 Original release date: 2017-01-26

Authors: Everett, J.; Liu, G.; Mao, B.; Driscoll, M.; Montelione, G.

Citation: Everett, J.; Liu, G.; Mao, B.; Driscoll, M.; Montelione, G.. "Sparse-restraint solution NMR structure of micelle-solubilized cytosolic amino terminal domain of C. elegans mechanosensory ion channel MEC-4 refined by restrained Rosetta" . ., .-..

Assembly members:
entity_1, polymer, 111 residues, 13296.793 Da.

Natural source: Common Name: C. elegans Taxonomy ID: 6239 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Caenorhabditis elegans

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

Entity Sequences (FASTA):
entity_1: MSWMQNLKNYQHLRDPSEYM SQVYGDPLAYLQETTKFVTE REYYEDFGYGECFNSTESEV QCELITGEFDPKLLPYDKRL AWHFKEFCYKTSAHGIPMIG EAPLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	287
15N chemical shifts	91
1H chemical shifts	91

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_1 111 residues - 13296.793 Da.

1

MET

SER

TRP

MET

GLN

ASN

LEU

LYS

ASN

TYR

2

GLN

HIS

LEU

ARG

ASP

PRO

SER

GLU

TYR

MET

3

SER

GLN

VAL

TYR

GLY

ASP

PRO

LEU

ALA

TYR

4

LEU

GLN

GLU

THR

LYS

PHE

VAL

THR

GLU

5

ARG

GLU

TYR

GLU

ASP

PHE

GLY

TYR

GLY

6

GLU

CYS

PHE

ASN

SER

THR

GLU

SER

GLU

VAL

7

GLN

CYS

GLU

LEU

ILE

THR

GLY

GLU

PHE

ASP

8

PRO

LYS

LEU

PRO

TYR

ASP

LYS

ARG

LEU

9

ALA

TRP

HIS

PHE

LYS

GLU

PHE

CYS

TYR

LYS

10

THR

SER

ALA

HIS

GLY

ILE

PRO

MET

ILE

GLY

11

GLU

ALA

PRO

LEU

GLU

HIS

12

HIS

Samples:

sample_1: Degenerin mec-4, [U-13C; U-15N; U-2H], 1.5 mM

sample_conditions_1: ionic strength: 0.025 M; pH: 6.8; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACO	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

AutoAssign v2.4.0, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

Restrained Rosetta, Mao, Baker, Montelione - refinement

SPARKY, Goddard - peak picking

TALOS, Cornilescu, Delaglio and Bax - structure solution

NMR spectrometers:

Bruker Avance 800 MHz

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