BMRB Entry 30066

Name: PigG holo
Published: 2017-08-16

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PDB ID: 5jdx
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30066
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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: PigG holo

Deposition date: 2016-04-17 Original release date: 2017-08-16

Authors: Jaremko, M.; Lee, D.; Burkart, M.

Citation: Jaremko, M.; Lee, D.; Burkart, M.. "PigG holo" .

Assembly members:
entity_1, polymer, 89 residues, 9787.098 Da.
entity_PNS, non-polymer, 358.348 Da.

Natural source: Common Name: Serratia sp. Taxonomy ID: 616 Superkingdom: Bacteria Kingdom: not available Genus/species: Serratia sp.

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

Entity Sequences (FASTA):
entity_1: MLESKLINHIATQFLDGEKD GLDSQTPLFELNIVDSAAIF DLVDFLRQESKVSIGMQEIH PANFATVQSMVALVQRLKAH PEQGGAALE

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	382
15N chemical shifts	95
1H chemical shifts	639

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_PNS	2

Entities:

Entity 1, entity_1 89 residues - 9787.098 Da.

1

MET

LEU

GLU

SER

LYS

LEU

ILE

ASN

HIS

ILE

2

ALA

THR

GLN

PHE

LEU

ASP

GLY

GLU

LYS

ASP

3

GLY

LEU

ASP

SER

GLN

THR

PRO

LEU

PHE

GLU

4

LEU

ASN

ILE

VAL

ASP

SER

ALA

ILE

PHE

5

ASP

LEU

VAL

ASP

PHE

LEU

ARG

GLN

GLU

SER

6

LYS

VAL

SER

ILE

GLY

MET

GLN

GLU

ILE

HIS

7

PRO

ALA

ASN

PHE

ALA

THR

VAL

GLN

SER

MET

8

VAL

ALA

LEU

VAL

GLN

ARG

LEU

LYS

ALA

HIS

9

PRO

GLU

GLN

GLY

ALA

LEU

GLU

Entity 2, entity_PNS - C11 H23 N2 O7 P S - 358.348 Da.

1

PNS

Samples:

sample_1: PigG, [U-13C; U-15N], 1.5 mM; KPi 50 mM; TCEP 5 mM; sodium azide .1%

sample_conditions_1: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

SPARKY, Goddard - chemical shift assignment, peak picking

NMR spectrometers:

Varian vs800 800 MHz

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