BMRB Entry 18227

Name: Solution structure of AR55 in 50% HFIP
Published: 2013-01-14

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PDB ID: 2low
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18227
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of AR55 in 50% HFIP PubMed: 28492329

Deposition date: 2012-01-27 Original release date: 2013-01-14

Authors: Langelaan, David; Rainey, Jan

Citation: Langelaan, David; Pandey, Aditya; Sarker, Muzaddid; Rainey, Jan. "Preserved Transmembrane Segment Topology, Structure, and Dynamics in Disparate Micellar Environments" J. Phys. Chem. Lett. 12, 2381-2386 (2017).

Assembly members:
AR55, polymer, 64 residues, 7298.1072 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):
AR55: MEEGGDFDNYYGADNQSECE YTDWKSSGALIPAIYMLVFL LGTTGNGLVLWTVFRKKGHH HHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list
spectral_peak_list

Data type	Count
13C chemical shifts	271
15N chemical shifts	70
1H chemical shifts	400

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	AR55	1

Entities:

Entity 1, AR55 64 residues - 7298.1072 Da.

1

MET

GLU

GLY

ASP

PHE

ASP

ASN

TYR

2

TYR

GLY

ALA

ASP

ASN

GLN

SER

GLU

CYS

GLU

3

TYR

THR

ASP

TRP

LYS

SER

GLY

ALA

LEU

4

ILE

PRO

ALA

ILE

TYR

MET

LEU

VAL

PHE

LEU

5

LEU

GLY

THR

GLY

ASN

GLY

LEU

VAL

LEU

6

TRP

THR

VAL

PHE

ARG

LYS

GLY

HIS

7

HIS

Samples:

sample_1: AR55, [U-99% 13C; U-99% 15N], 0.9 mM; hexafluoroisopropanol, [U-99% 2H], 50%; DSS 1 mM; DTT, [U-99% 2H], 5 mM; H2O 40%; D2O, [U-99% 2H], 10%

sample_conditions_1: temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC/HMQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
HNcaCO (H[N[ca[CO]]])	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
HNcoCACB (H[N[co[{CA\|ca[C]}]]])	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
HSQC_NOESY_125ms_HSQC (h[C]_H[N].NOESY)	sample_1	isotropic	sample_conditions_1
15NHSQC	sample_1	isotropic	sample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution

ANALYSIS v2.2, CCPN - chemical shift assignment, peak picking

NMR spectrometers:

Bruker Avance III 700 MHz

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