BMRB Entry 28132

Name: Backbone and side chain 1H, 15N, 13C chemical shift assignments and kinetic datas of polyketide cyclase [Mycobacterium tuberculosis]
Published: 2021-06-18

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR28132

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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:

Backbone and side chain 1H, 15N, 13C chemical shift assignments and kinetic datas of polyketide cyclase [Mycobacterium tuberculosis]

Deposition date:

2020-06-12

Original release date:

2021-06-18

Authors:

Fan, Shihui; Zhuang, Jie

Citation:

Citation: Fan, Shihui; Zhuang, Jie; Guo, Chenyun; Lin, Donghai; Liao, Xinli. "1H, 13C, 15N backbone and side-chain chemical shift assignments of the polyketide cyclase from Mycobacterium tuberculosis" Biomol. NMR Assign. 15, 397-402 (2021).
PubMed: 34247331

Assembly members:

Assembly members:
polyketide_cyclase, polymer, 119 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
polyketide_cyclase: SGSTPPRTPQEVFAHHGQAL AAGDLDEIVADYADDSFVIT PAGIARGKEGIRQLFVKLLD DIPNALWDLKTQIFEGDILF LEWTANSAVSRVDDGVDTFV FRDGTIWAHTVRYTPHPKT

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
heteronucl_NOEs
- heteronuclear_noe_list_1
heteronucl_T1_relaxation
- heteronuclear_T1_list_1
heteronucl_T2_relaxation
- heteronuclear_T2_list_1

Data type	Count
13C chemical shifts	462
15N chemical shifts	111
1H chemical shifts	722
T1 relaxation values	108
T2 relaxation values	108
heteronuclear NOE values	108

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	polyketide_cyclase, chain A	1
2	polyketide_cyclase, chain B	1

Entities:

Entity 1, polyketide_cyclase, chain A 119 residues - Formula weight is not available

1

SER

GLY

SER

THR

PRO

ARG

THR

PRO

GLN

2

GLU

VAL

PHE

ALA

HIS

GLY

GLN

ALA

LEU

3

ALA

GLY

ASP

LEU

ASP

GLU

ILE

VAL

ALA

4

ASP

TYR

ALA

ASP

SER

PHE

VAL

ILE

THR

5

PRO

ALA

GLY

ILE

ALA

ARG

GLY

LYS

GLU

GLY

6

ILE

ARG

GLN

LEU

PHE

VAL

LYS

LEU

ASP

7

ASP

ILE

PRO

ASN

ALA

LEU

TRP

ASP

LEU

LYS

8

THR

GLN

ILE

PHE

GLU

GLY

ASP

ILE

LEU

PHE

9

LEU

GLU

TRP

THR

ALA

ASN

SER

ALA

VAL

SER

10

ARG

VAL

ASP

GLY

VAL

ASP

THR

PHE

VAL

11

PHE

ARG

ASP

GLY

THR

ILE

TRP

ALA

HIS

THR

12

VAL

ARG

TYR

THR

PRO

HIS

PRO

LYS

THR

Samples:

sample_1: H2O 90%; D2O, [U-100% 2H], 10%; sodium chloride 200 mM; sodium phosphate 50 mM; sodium azide 0.02%; PC, [U-100% 13C; U-100% 15N], 0.8 ± 0.05 mM

sample_2: H2O 90%; D2O, [U-100% 2H], 10%; sodium chloride 200 mM; sodium phosphate 50 mM; sodium azide 0.02%; PC, [U-100% 15N], 0.8 mM

sample_conditions_1: ionic strength: 0.325 M; pH: 6.2; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	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 HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_2	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D T1 (R1) NMR relaxation	sample_2	isotropic	sample_conditions_1
3D T2 (R2) NMR relaxation	sample_2	isotropic	sample_conditions_1
1H-15N Heteronuclear NOEs	sample_2	isotropic	sample_conditions_1

Software:

SPARKY v3.135, Goddard - chemical shift assignment, peak picking

NMRPipe v2018.334.10.06, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

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

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 850 MHz