BMRB Entry 30158

Name: Solution-state NMR structural ensemble of NPr (1-85) refined with RDCs and PCS
Published: 2016-11-14

Click here to enlarge.

PDB ID: 5t1n
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30158
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

Select model:

I am color blind

Download raw data. Direct link to this display. Help

Title: Solution-state NMR structural ensemble of NPr (1-85) refined with RDCs and PCS PubMed: 27839951

Deposition date: 2016-08-19 Original release date: 2016-11-14

Authors: Strickland, M.; Wang, G.; Peterkofsky, A.; Tjandra, N.

Citation: Strickland, Madeleine; Stanley, Ann Marie; Wang, Guangshun; Botos, Istvan; Schwieters, Charles; Buchanan, Susan; Peterkofsky, Alan; Tjandra, Nico. "Structure of the NPr:EINNtr Complex: Mechanism for Specificity in Paralogous Phosphotransferase Systems" Structure 24, 2127-2137 (2016).

Assembly members:
entity_1, polymer, 85 residues, 9254.570 Da.

Natural source: Common Name: E. coli Taxonomy ID: 83334 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

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

Entity Sequences (FASTA):
entity_1: MTVKQTVEITNKLGMHARPA MKLFELMQGFDAEVLLRNDE GTEAEANSVIALLMLDSAKG RQIEVEATGPQEEEALAAVI ALFNS

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	152
15N chemical shifts	74
1H chemical shifts	74

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 85 residues - 9254.570 Da.

1

MET

THR

VAL

LYS

GLN

THR

VAL

GLU

ILE

THR

2

ASN

LYS

LEU

GLY

MET

HIS

ALA

ARG

PRO

ALA

3

MET

LYS

LEU

PHE

GLU

LEU

MET

GLN

GLY

PHE

4

ASP

ALA

GLU

VAL

LEU

ARG

ASN

ASP

GLU

5

GLY

THR

GLU

ALA

GLU

ALA

ASN

SER

VAL

ILE

6

ALA

LEU

MET

LEU

ASP

SER

ALA

LYS

GLY

7

ARG

GLN

ILE

GLU

VAL

GLU

ALA

THR

GLY

PRO

8

GLN

GLU

ALA

LEU

ALA

VAL

ILE

9

ALA

LEU

PHE

ASN

SER

Samples:

sample_1: NPr, [U-13C; U-15N], 1 mM; Tris 25 mM

sample_2: EDTA 0.5 mM; NPr, [U-13C; U-15N; U-2H], 0.6 mM; TRIS 10 mM; sodium chloride 100 mM

sample_3: EDTA 0.5 mM; NPr, [U-13C; U-15N; U-2H], 0.6 mM; TRIS 10 mM; sodium chloride 100 mM

sample_4: EDTA 0.5 mM; NPr, [U-15N; U-2H], 0.6 mM; TRIS 10 mM; sodium chloride 100 mM

sample_5: EDTA 0.5 mM; NPr, [U-15N; U-2H], 0.6 mM; TRIS 10 mM; sodium chloride 100 mM

sample_conditions_1: ionic strength: 25 mM; pH: 7; pressure: 1 atm; temperature: 308 K

sample_conditions_2: ionic strength: 108 mM; pH: 7.5; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
4D HNHC NOESY	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_3	isotropic	sample_conditions_1
2D IPAP	sample_3	isotropic	sample_conditions_2
2D IPAP	sample_2	anisotropic	sample_conditions_2
3D HNCACB	sample_3	isotropic	sample_conditions_2
2D 1H-15N HSQC	sample_5	anisotropic	sample_conditions_2
2D 1H-15N HSQC	sample_4	isotropic	sample_conditions_2

Software:

Analysis v2.4.2, CCPN - chemical shift assignment, peak picking

Gaussian v9, Gaussian, Inc. - geometry optimization

NMRPipe v8.2, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

PIPP, Garrett - chemical shift assignment, peak picking

TALOS-N v4.12, Cornilescu, Delaglio and Bax - data analysis

TOPSPIN v3.0, Bruker Biospin - collection

VNMR, Varian - collection

X-PLOR NIH v2.37.7, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 800 MHz
Varian INOVA 600 MHz

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