BMRB Entry 7401

Name: Full-sequence computational design and solution structure of a thermostable protein variant
Published: 2007-10-15

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PDB ID: 2p6j
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR7401
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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:

Full-sequence computational design and solution structure of a thermostable protein variant

Deposition date:

2007-08-30

Original release date:

2007-10-15

Authors:

Shah, P.; Hom, G.; Ross, S.; Lassila, J.; Crowhurst, K.; Mayo, S.

Citation:

Citation: Shah, P.; Hom, G.; Ross, S.; Lassila, J.; Crowhurst, K.; Mayo, S.. "Full-sequence Computational Design and Solution Structure of a Thermostable Protein Variant" J. Mol. Biol. 372, 1-6 (2007).
PubMed: 17628593

Assembly members:

Assembly members:
designed_engrailed_homeodomain_variant_UVF, polymer, 52 residues, Formula weight is not available

Natural source:

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

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
designed_engrailed_homeodomain_variant_UVF: MKQWSENVEEKLKEFVKRHQ RITQEELHQYAQRLGLNEEA IRQFFEEFEQRK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
- assigned_chem_shift_list_2

Data type	Count
13C chemical shifts	512
15N chemical shifts	132
1H chemical shifts	745

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	designed engrailed homeodomain variant UVF	1

Entities:

Entity 1, designed engrailed homeodomain variant UVF 52 residues - Formula weight is not available

1

MET

LYS

GLN

TRP

SER

GLU

ASN

VAL

GLU

2

LYS

LEU

LYS

GLU

PHE

VAL

LYS

ARG

HIS

GLN

3

ARG

ILE

THR

GLN

GLU

LEU

HIS

GLN

TYR

4

ALA

GLN

ARG

LEU

GLY

LEU

ASN

GLU

ALA

5

ILE

ARG

GLN

PHE

GLU

PHE

GLU

GLN

6

ARG

LYS

Samples:

sample_1: designed engrailed homeodomain variant UVF, [U-13C; U-15N], 1.0 mM; sodium phosphate 50 mM; H2O 95%; D2O 5%

sample_2: designed engrailed homeodomain variant UVF, [U-15N], 1.0 mM; sodium phosphate 50 mM; H2O 95%; D2O 5%

sample_3: designed engrailed homeodomain variant UVF, [U-13C; U-15N], 1.0 mM; sodium phosphate 50 mM; D2O 100%

sample_conditions_1: ionic strength: 50 mM; pH: 5.5; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
aliphatic 3D_13C-separated_NOESY	sample_1	isotropic	sample_conditions_1
aromatic 3D_13C-separated_NOESY	sample_1	isotropic	sample_conditions_1
3D_15N-separated_NOESY	sample_1	isotropic	sample_conditions_1

Software:

VNMR v6.1C, varian - collection

NMRPipe, Delaglio, F. et al. - processing

NMRView v4.0, Johnson, B.A. et al. - data analysis

ARIA v1.2, Nilges, M. et al. - refinement, structure solution

NMR spectrometers:

Varian INOVA 600 MHz