BMRB Entry 27833

Name: tEIN backbone and I/L/V methyl resonance assignment
Published: 2019-05-22

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27833

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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: tEIN backbone and I/L/V methyl resonance assignment PubMed: 31025174

Deposition date: 2019-03-11 Original release date: 2019-05-22

Authors: Dotas, Rochelle; Venditti, Vincenzo

Citation: Dotas, Rochelle; Venditti, Vincenzo. "Resonance assignment of the 128 kDa enzyme I dimer from Thermoanaerobacter tengcongensis" Biomol. NMR Assignments 13, 287-293 (2019).

Assembly members:
tEIN, polymer, 248 residues, Formula weight is not available

Natural source: Common Name: Caldanaerobacter subterraneus Taxonomy ID: not available Superkingdom: Bacteria Kingdom: not available Genus/species: Thermoanaerobacter tengcongensis

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pet21A

Entity Sequences (FASTA):
tEIN: MLKGVAASPGIAIGKAFLYT KEKVTINVEKIEESKVEEEI AKFRKALEVTQEEIEKIKEK ALKEFGKEKAEIFEAHLMLA SDPELIEGVENMIKTELVTA DNAVNKVIEQNASVMESLND EYLKERAVDLRDVGNRIIEN LLGVKSVNLSDLEEEVVVIA RDLTPSDTATMKKEMVLGFA TDVGGITSHTAIMARSLEIP AVVGLGNVTSQVKAGDLVIV DGLEGIVIVNPDEKTVEDYK SKKESYEK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	807
15N chemical shifts	229
1H chemical shifts	553

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	tEIN	1

Entities:

Entity 1, tEIN 248 residues - Formula weight is not available

1

MET

LEU

LYS

GLY

VAL

ALA

SER

PRO

GLY

2

ILE

ALA

ILE

GLY

LYS

ALA

PHE

LEU

TYR

THR

3

LYS

GLU

LYS

VAL

THR

ILE

ASN

VAL

GLU

LYS

4

ILE

GLU

SER

LYS

VAL

GLU

ILE

5

ALA

LYS

PHE

ARG

LYS

ALA

LEU

GLU

VAL

THR

6

GLN

GLU

ILE

GLU

LYS

ILE

LYS

GLU

LYS

7

ALA

LEU

LYS

GLU

PHE

GLY

LYS

GLU

LYS

ALA

8

GLU

ILE

PHE

GLU

ALA

HIS

LEU

MET

LEU

ALA

9

SER

ASP

PRO

GLU

LEU

ILE

GLU

GLY

VAL

GLU

10

ASN

MET

ILE

LYS

THR

GLU

LEU

VAL

THR

ALA

11

ASP

ASN

ALA

VAL

ASN

LYS

VAL

ILE

GLU

GLN

12

ASN

ALA

SER

VAL

MET

GLU

SER

LEU

ASN

ASP

13

GLU

TYR

LEU

LYS

GLU

ARG

ALA

VAL

ASP

LEU

14

ARG

ASP

VAL

GLY

ASN

ARG

ILE

GLU

ASN

15

LEU

GLY

VAL

LYS

SER

VAL

ASN

LEU

SER

16

ASP

LEU

GLU

VAL

ILE

ALA

17

ARG

ASP

LEU

THR

PRO

SER

ASP

THR

ALA

THR

18

MET

LYS

GLU

MET

VAL

LEU

GLY

PHE

ALA

19

THR

ASP

VAL

GLY

ILE

THR

SER

HIS

THR

20

ALA

ILE

MET

ALA

ARG

SER

LEU

GLU

ILE

PRO

21

ALA

VAL

GLY

LEU

GLY

ASN

VAL

THR

SER

22

GLN

VAL

LYS

ALA

GLY

ASP

LEU

VAL

ILE

VAL

23

ASP

GLY

LEU

GLU

GLY

ILE

VAL

ILE

VAL

ASN

24

PRO

ASP

GLU

LYS

THR

VAL

GLU

ASP

TYR

LYS

25

SER

LYS

GLU

SER

TYR

GLU

LYS

Samples:

sample_1: tEIN, [U-13C; U-15N; U-2H], 1 mM; D2O 10%; TRIS 20 mM; EDTA 1 mM; sodium chloride 100 mM

sample_conditions_1: pH: 7.4; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - data analysis

NMR spectrometers:

Bruker Avance 600 MHz

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