BMRB Entry 50825

Name: Amide NH assignments of the S53C mutant of the armadillo designed protein YMA tagged with the diamagnetic PCS tag Lu-4R4S-DOTA-M8 and their corresponding PCSs upon tagging with the paramagnetic tag Tm-4R4S_DOTA-M8
Published: 2021-08-09

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50825

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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:

Amide NH assignments of the S53C mutant of the armadillo designed protein YMA tagged with the diamagnetic PCS tag Lu-4R4S-DOTA-M8 and their corresponding PCSs upon tagging with the paramagnetic tag Tm-4R4S_DOTA-M8

Deposition date:

2021-03-13

Original release date:

2021-08-09

Authors:

Cucuzza, Stefano; Guntert, Peter; Pluckthun, Andreas; Zerbe, Oliver

Citation:

Citation: Cucuzza, Stefano; Guntert, Peter; Pluckthun, Andreas; Zerbe, Oliver. "An automated iterative approach for protein structure refinement using pseudocontact shifts" J. Biomol. NMR 75, 319-334 (2021).
PubMed: 34338940

Assembly members:

Assembly members:
entity_1, polymer, 114 residues, Formula weight is not available

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pEM3BT2

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GELPQMVQQLNSPDQQELQS ALRKLSQIASGGNEQIQAVI DAGALPALVQLLCSPNEQIL QEALWALSNIASGGNEQKQA VKEAGALEKLEQLQSHENEK IQKEAQEALEKLQSH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
15N chemical shifts	107
1H chemical shifts	107

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S53C_YMA	1

Entities:

Entity 1, S53C_YMA 114 residues - Formula weight is not available

1

GLU

LEU

PRO

GLN

MET

VAL

GLN

LEU

ASN

2

SER

PRO

ASP

GLN

GLU

LEU

GLN

SER

ALA

3

LEU

ARG

LYS

LEU

SER

GLN

ILE

ALA

SER

GLY

4

GLY

ASN

GLU

GLN

ILE

GLN

ALA

VAL

ILE

ASP

5

ALA

GLY

ALA

LEU

PRO

ALA

LEU

VAL

GLN

LEU

6

LEU

CYS

SER

PRO

ASN

GLU

GLN

ILE

LEU

GLN

7

GLU

ALA

LEU

TRP

ALA

LEU

SER

ASN

ILE

ALA

8

SER

GLY

ASN

GLU

GLN

LYS

GLN

ALA

VAL

9

LYS

GLU

ALA

GLY

ALA

LEU

GLU

LYS

LEU

GLU

10

GLN

LEU

GLN

SER

HIS

GLU

ASN

GLU

LYS

ILE

11

GLN

LYS

GLU

ALA

GLN

GLU

ALA

LEU

GLU

LYS

12

LEU

GLN

SER

HIS

Samples:

sample_1: S53C_YMA, [U-99% 15N], 150 uM; Na2HPO4 20 mM; trimethylsilylpropanoate 2 mM

sample_2: S53C_YMA, [U-99% 15N], 150 uM; Na2HPO4 20 mM; trimethylsilylpropanoate 2 mM

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN v4.0.4 - collection, processing

CARA - chemical shift assignment, data analysis, peak picking

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