BMRB Entry 6187

Name: BACKBONE SOLUTION STRUCTURE OF MIXED ALPHA/BETA PROTEIN PF1061
Published: 2004-06-25

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PDB ID: 1sf0
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6187
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:

BACKBONE SOLUTION STRUCTURE OF MIXED ALPHA/BETA PROTEIN PF1061

Deposition date:

2004-04-22

Original release date:

2004-06-25

Authors:

Prestegard, J.; Mayer, K.; Valafar, H.

Citation:

Citation: Valafar, H.; Mayer, K.; Bougault, C.; LeBlond, P.; Jenney, F.; Brereton, P.; Adams, M.; Prestegard, J.. "Backbone Solution Structures of Proteins Using Residual Dipolar Couplings: Application to a Novel Structural Genomics Target" J. Struct. Funct. Genomics 5, 241-254 (2004).
PubMed: 15704012

Assembly members:

Assembly members:
hypothetical protein PF1061, polymer, 77 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Pyrococcus furiosus Taxonomy ID: 2261 Superkingdom: Archaea Kingdom: not available Genus/species: Pyrococcus furiosus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: PET24D BAM

Entity Sequences (FASTA):

Entity Sequences (FASTA):
hypothetical protein PF1061: AHHHHHHGSKMIKVKVIGRN IEKEIEWREGMKVRDILRAV GFNTESAIAKVNGKVVLEDD EVKDGDFVEVIPVVSGG

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1
coupling_constants
- coupling_constants_set_1
RDCs

Data type	Count
1H chemical shifts	140
13C chemical shifts	68
15N chemical shifts	68
coupling constants	59
residual dipolar couplings	394
homonuclear NOE values	89

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	hypothetical protein PF1061	1

Entities:

Entity 1, hypothetical protein PF1061 77 residues - Formula weight is not available

1

ALA

HIS

GLY

SER

LYS

2

MET

ILE

LYS

VAL

LYS

VAL

ILE

GLY

ARG

ASN

3

ILE

GLU

LYS

GLU

ILE

GLU

TRP

ARG

GLU

GLY

4

MET

LYS

VAL

ARG

ASP

ILE

LEU

ARG

ALA

VAL

5

GLY

PHE

ASN

THR

GLU

SER

ALA

ILE

ALA

LYS

6

VAL

ASN

GLY

LYS

VAL

LEU

GLU

ASP

7

GLU

VAL

LYS

ASP

GLY

ASP

PHE

VAL

GLU

VAL

8

ILE

PRO

VAL

SER

GLY

Samples:

sample_1: hypothetical protein PF1061, [U-15N; 16%-13C], 1 mM; PHOSPHATE BUFFER 50 mM; KCL 200 mM; H2O 90%; D2O 10%

sample_2: hypothetical protein PF1061, [U-15N; 16%-13C], 0.5 mM; PHOSPHATE BUFFER 50 mM; C12E5:HEXANOL 0.98:1; KCL 100 mM; H2O 90%; D2O 10%

sample_3: hypothetical protein PF1061, [U-15N; 16%-13C], 0.5 mM; PHOSPHATE BUFFER 50 mM; PEG:CTAB 27:1; C12E5:HEXANOL 0.87:1; KCL 100 mM; H2O 90%; D2O 10%

sample_4: hypothetical protein PF1061, [U-15N], 1 mM; PHOSPHATE BUFFER 50 mM; KCL 200 mM; H2O 90%; D2O 10%

sample_cond_1: pH: 5.5; temperature: 298 K; ionic strength: 200 mM; pressure: 1 atm

sample_cond_2: pH: 6; temperature: 300 K; ionic strength: 100 mM; pressure: 1 atm

sample_cond_3: pH: 6; temperature: 293 K; ionic strength: 100 mM; pressure: 1 atm

Experiments:

Name	Sample	Sample state	Sample conditions
3D 15N-SEPARATED NOESY	sample_4	isotropic	sample_cond_1
3D 15N-SEPARATED TOCSY	sample_4	isotropic	sample_cond_1
SOFT HNCA-E.COSY	sample_1	isotropic	sample_cond_1
MODIFIED HNCO	sample_1	isotropic	sample_cond_1
15N COUPLED HSQC	sample_1	isotropic	sample_cond_1
SOFT HNCA-E.COSY	sample_2	anisotropic	sample_cond_2
MODIFIED HNCO	sample_2	anisotropic	sample_cond_2
15N COUPLED HSQC	sample_2	anisotropic	sample_cond_2
15N COUPLED HSQC	sample_3	anisotropic	sample_cond_3
SOFT HNCA-E.COSY	sample_3	anisotropic	sample_cond_3

Software:

XPLOR-NIH v2.9.1 - refinement

NMRPIPE v5.0.4 - structure solution

REDCRAFT v1.0 - structure solution

REDCAT v1.0 - structure solution

NMR spectrometers:

VARIAN INOVA 600 MHz

PDB	1RWS 1SF0
GB	AAL81185 AFN03857
REF	NP_578790 WP_011012198 WP_014835316 YP_006492149