BMRB Entry 25662

Name: Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446
Published: 2015-09-14

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PDB ID: 2n3z
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25662
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446

Deposition date: 2015-06-15 Original release date: 2015-09-14

Authors: Liu, Gaohua; Lin, Yu-Ru; Koga, Nobuyasu; Koga, Rie; Xiao, Rong; Janjua, Haleema; Pederson, Kari; Acton, Thomas; Kornhaber, Gregory; Everett, John; Baker, David; Montelione, Gaetano

Citation: Liu, Gaohua; Lin, Yu-Ru; Koga, Nobuyasu; Koga, Rie; Xiao, Rong; Janjua, Haleema; Pederson, Kari; Acton, Thomas; Kornhaber, Gregory; Everett, John; Baker, David; Montelione, Gaetano. "Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446" To be published ., .-..

Assembly members:
OR446, polymer, 99 residues, 11377.278 Da.

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

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

Entity Sequences (FASTA):
OR446: MGRLVVVVTSEQLKEEVRKK FPQVEVRLVTTEEDAKQVIK EIQKKGVQKVVLVGVSEKLL QKIKQEANVQVYRVTSNDEL EQVVKDVKGSGLEHHHHHH

Data sets:

assigned_chemical_shifts
RDCs
- RDC_list_1
- RDC_list_2
assigned_chemical_shifts
- assigned_chem_shift_list_1
spectral_peak_list
- spectral_peak_list_1
- spectral_peak_list_2

Data type	Count
13C chemical shifts	422
15N chemical shifts	99
1H chemical shifts	721
residual dipolar couplings	136

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	OR446	1

Entities:

Entity 1, OR446 99 residues - 11377.278 Da.

1

MET

GLY

ARG

LEU

VAL

THR

SER

2

GLU

GLN

LEU

LYS

GLU

VAL

ARG

LYS

3

PHE

PRO

GLN

VAL

GLU

VAL

ARG

LEU

VAL

THR

4

THR

GLU

ASP

ALA

LYS

GLN

VAL

ILE

LYS

5

GLU

ILE

GLN

LYS

GLY

VAL

GLN

LYS

VAL

6

VAL

LEU

VAL

GLY

VAL

SER

GLU

LYS

LEU

7

GLN

LYS

ILE

LYS

GLN

GLU

ALA

ASN

VAL

GLN

8

VAL

TYR

ARG

VAL

THR

SER

ASN

ASP

GLU

LEU

9

GLU

GLN

VAL

LYS

ASP

VAL

LYS

GLY

SER

10

GLY

LEU

GLU

HIS

Samples:

sample_1: OR446.003 1.34 mM; D2O 10%; H2O 90%

sample_2: OR446.003 1.34 mM; D2O 10%; H2O 90%

sample_3: OR446.003 1.34 mM; D2O 10%; H2O 90%

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_3	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_3	isotropic	sample_conditions_1
3D HNCACB	sample_3	isotropic	sample_conditions_1
3D 1H-13C arom NOESY	sample_3	isotropic	sample_conditions_1
3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	sample_3	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC	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

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

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

TOPSPIN, Bruker Biospin - collection

VNMRJ, Varian - collection

SPARKY, Goddard - data analysis

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

REDCAT, Valafar, Prestegard - geometry optimization

PSVS, Bhattacharya, Montelione - structure validation

NMR spectrometers:

Bruker Avance 800 MHz
Varian INOVA 600 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