BMRB Entry 25061

Name: Solution NMR Structure of De novo designed Protein, Northeast Structural Genomics Consortium (NESG) Target OR457
Published: 2014-09-15

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PDB ID: 2mr5
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25061
MolProbity Validation Chart

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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:

Solution NMR Structure of De novo designed Protein, Northeast Structural Genomics Consortium (NESG) Target OR457

Deposition date:

2014-07-01

Original release date:

2014-09-15

Authors:

Pulavarti, Surya VSRK; Nivon, Lucas; Maglaqui, Melissa; Janjua, Haleema; Mao, Lei; Xiao, Rong; Kornhaber, Gregory; Baker, David; Montelione, Gaetano; Szyperski, Thomas

Citation:

Citation: Pulavarti, Surya VSRK; Nivon, Lucas; Maglaqui, Melissa; Janjua, Haleema; Mao, Lei; Xiao, Rong; Kornhaber, Gregory; Baker, David; Montelione, Gaetano; Szyperski, Thomas. "Solution NMR Structure of De novo designed Protein, Northeast Structural Genomics Consortium (NESG) Target OR457" To be published ., .-..

Assembly members:

Assembly members:
OR457, polymer, 136 residues, 15904.374 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21_NESG

Entity Sequences (FASTA):

Entity Sequences (FASTA):
OR457: MGTVVIVVSNDERILEELLE VVLKSDPNVKTVRTDDKEKV KEEIEKARKQGRPIVIFIRG AYEEVVRDIVEYAQKEGLRV LVIKVAQDQELLERFYEQLK KDGVDVRVTDNEDEAKKRLK ELLEKVGSLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	958
13C chemical shifts	583
15N chemical shifts	120

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	OR457	1

Entities:

Entity 1, OR457 136 residues - 15904.374 Da.

1

MET

GLY

THR

VAL

ILE

VAL

SER

ASN

2

ASP

GLU

ARG

ILE

LEU

GLU

LEU

GLU

3

VAL

LEU

LYS

SER

ASP

PRO

ASN

VAL

LYS

4

THR

VAL

ARG

THR

ASP

LYS

GLU

LYS

VAL

5

LYS

GLU

ILE

GLU

LYS

ALA

ARG

LYS

GLN

6

GLY

ARG

PRO

ILE

VAL

ILE

PHE

ILE

ARG

GLY

7

ALA

TYR

GLU

VAL

ARG

ASP

ILE

VAL

8

GLU

TYR

ALA

GLN

LYS

GLU

GLY

LEU

ARG

VAL

9

LEU

VAL

ILE

LYS

VAL

ALA

GLN

ASP

GLN

GLU

10

LEU

GLU

ARG

PHE

TYR

GLU

GLN

LEU

LYS

11

LYS

ASP

GLY

VAL

ASP

VAL

ARG

VAL

THR

ASP

12

ASN

GLU

ASP

GLU

ALA

LYS

ARG

LEU

LYS

13

GLU

LEU

GLU

LYS

VAL

GLY

SER

LEU

GLU

14

HIS

Samples:

sample_1: OR457.004, [U-13C,15N], 0.85 mM; H2O 90%; D2O 10%

sample_2: OR457.003, [5% 13C; U-15N], 0.8 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D HN(CA)CO	sample_2	isotropic	sample_conditions_1
3D HCCH-COSY	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
GFT-4,3d HCCH-COSY	sample_2	isotropic	sample_conditions_1
3D HCCH-COSY aromatic	sample_2	isotropic	sample_conditions_1
3D simultaneous (13C-Aliphatic, aromatic &15-N) NOESY	sample_2	isotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinemen,structure solution,geometry optimization

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - refinement,geometry optimization,structure solution

AutoStructure v2.1, Huang, Tejero, Powers and Montelione - data analysis,refinement

AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - data analysis,chemical shift assignment

XEASY, Bartels et al. - data analysis,peak picking,chemical shift assignment

VNMRJ, Varian - collection

TALOS+, Shen, Cornilescu, Delaglio and Bax - geometry optimization

PROSA, Peter Guntert - processing

PSVS, Bhattacharya, Montelione - structure validation

CARA, Rochus Keller - chemical shift assignment

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 750 MHz