BMRB Entry 16385

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PDB ID: 2kl6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16385
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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 the CARDB domain of PF1109 from Pyrococcus furiosus. Northeast Structural Genomics Consortium target PfR193A

Deposition date:

2009-06-30

Original release date:

2009-07-06

Authors:

Aramini, James; Lee, Dong-Yup; Ciccosanti, Colleen; Hamilton, Keith; Nair, Rajesh; Rost, Burkhard; Acton, Thomas; Xiao, Rong; Swapna, Gurla; Everett, John; Montelione, Gaetano

Citation:

Citation: Aramini, James; Lee, Dong-Yup; Ciccosanti, Colleen; Hamilton, Keith; Nair, Rajesh; Rost, Burkhard; Acton, Thomas; Xiao, Rong; Swapna, Gurla; Everett, John; Montelione, Gaetano. "Solution NMR structure of the CARDB domain of PF1109 from Pyrococcus furiosus." .

Assembly members:

Assembly members:
CARDB domain, polymer, 114 residues, 12868.545 Da.

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: PfR193A-436-540-21.36

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CARDB domain: MEFPDLTVEIKGPDVVGVNK LAEYEVHVKNLGGIGVPSTK VRVYINGTLYKNWTVSLGPK EEKVLTFSWTPTQEGMYRIN ATVDEENTVVELNENNNVAT FDVSVVLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	498
15N chemical shifts	114
1H chemical shifts	788

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CARDB domain	1

Entities:

Entity 1, CARDB domain 114 residues - 12868.545 Da.

Contains additional N-terminal Met and C-terminal LEHHHHHH affinity tag due to cloning.

1

MET

GLU

PHE

PRO

ASP

LEU

THR

VAL

GLU

ILE

2

LYS

GLY

PRO

ASP

VAL

GLY

VAL

ASN

LYS

3

LEU

ALA

GLU

TYR

GLU

VAL

HIS

VAL

LYS

ASN

4

LEU

GLY

ILE

GLY

VAL

PRO

SER

THR

LYS

5

VAL

ARG

VAL

TYR

ILE

ASN

GLY

THR

LEU

TYR

6

LYS

ASN

TRP

THR

VAL

SER

LEU

GLY

PRO

LYS

7

GLU

LYS

VAL

LEU

THR

PHE

SER

TRP

THR

8

PRO

THR

GLN

GLU

GLY

MET

TYR

ARG

ILE

ASN

9

ALA

THR

VAL

ASP

GLU

ASN

THR

VAL

10

GLU

LEU

ASN

GLU

ASN

VAL

ALA

THR

11

PHE

ASP

VAL

SER

VAL

LEU

GLU

HIS

12

HIS

Samples:

sample_1: PfR193A, [U-100% 13C; U-100% 15N], 0.65 mM; MES 20 mM; sodium chloride 200 mM; calcium chloride 5 mM; DTT 10 mM; sodium azide 0.02%; DSS 50 uM; D2O 10%; H2O 90%

sample_2: PfR193A, [U-5% 13C; U-100% 15N], 0.43 mM; MES 20 mM; sodium chloride 200 mM; calcium chloride 5 mM; DTT 10 mM; sodium azide 0.02%; DSS 50 uM; D2O 10%; H2O 90%

sample_conditions_1: ionic strength: 0.2 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC high resolution (L/V methyl stereoassignment)	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-COSY	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
2D 1H-15N hetNOE	sample_1	isotropic	sample_conditions_1
1D 15N T1 and T2	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, data analysis

NMRPipe v2.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY v3.112, Goddard - data analysis, peak picking

PINE v1.0, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

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

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - RPF analysis

PSVS v1.3, Bhattacharya and Montelione - structure quality analysis

MolProbity v3.15, Richardson - structure quality analysis

PDBStat v5.1, Tejero and Montelione - PDB coordinate analysis

TALOS vplus, Cornilescu, Delaglio and Bax - dihedral angle constraints

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz

PDB	2KL6 2M8X 3IDU
GB	AAL81233 AFN03901
REF	WP_014835329