BMRB Entry 30495

Name: Solution NMR structure of a de novo designed double-stranded beta-helix
Published: 2018-10-31

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PDB ID: 6e5c
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30495
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR structure of a de novo designed double-stranded beta-helix

Deposition date:

2018-07-19

Original release date:

2018-10-31

Authors:

Marcos, E.; Chidyausiku, T.; McShan, A.; Evangelidis, T.; Nerli, S.; Sgourakis, N.; Tripsianes, K.; Baker, D.

Citation:

Citation: Marcos, Enrique; Chidyausiku, Tamuka; McShan, Andrew; Evangelidis, Thomas; Nerli, Santrupti; Carter, Lauren; Nivon, Lucas; Davis, Audrey; Oberdorfer, Gustav; Tripsianes, Konstantinos; Sgourakis, Nikolaos; Baker, David. "De novo design of a non-local beta-sheet protein with high stability and accuracy." Nat. Struct. Mol. Biol. 25, 1028-1034 (2018).
PubMed: 30374087

Assembly members:

Assembly members:
entity_1, polymer, 78 residues, 8916.916 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: TRETKVTVNPGEEYEVKVNP GTRVEIQAKGPAEFEGGGTR TRLNPGESYKFENLTSQPLR IRLRNLSDTPIEFRIREE

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	237
15N chemical shifts	75
1H chemical shifts	504

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 78 residues - 8916.916 Da.

1

THR

ARG

GLU

THR

LYS

VAL

THR

VAL

ASN

PRO

2

GLY

GLU

TYR

GLU

VAL

LYS

VAL

ASN

PRO

3

GLY

THR

ARG

VAL

GLU

ILE

GLN

ALA

LYS

GLY

4

PRO

ALA

GLU

PHE

GLU

GLY

THR

ARG

5

THR

ARG

LEU

ASN

PRO

GLY

GLU

SER

TYR

LYS

6

PHE

GLU

ASN

LEU

THR

SER

GLN

PRO

LEU

ARG

7

ILE

ARG

LEU

ARG

ASN

LEU

SER

ASP

THR

PRO

8

ILE

GLU

PHE

ARG

ILE

ARG

GLU

Samples:

sample_1: 3NIK, [U-99% 13C; U-99% 15N], 0.81 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.7; pressure: 1 bar; temperature: 310.15 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1
4D HC(CC-TOCSY(CO))NH	sample_1	anisotropic	sample_conditions_1
4D 13C,15N edited HMQC-NOESY-HSQC	sample_1	anisotropic	sample_conditions_1

Software:

CS-Rosetta, Shen, Vernon, Baker and Bax - refinement, structure calculation

4D-CHAINS, Evangelidis, et. al. - chemical shift assignment

SPARKY, Goddard - peak picking

NMR spectrometers:

Bruker AvanceIII 800 MHz

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