BMRB Entry 17022

Name: Solution NMR Structure of A3DHT5 from Clostridium thermocellum, Northeast Structural Genomics Consortium Target CmR116
Published: 2010-08-19

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PDB ID: 2kzx
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17022
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR Structure of A3DHT5 from Clostridium thermocellum, Northeast Structural Genomics Consortium Target CmR116

Deposition date:

2010-06-25

Original release date:

2010-08-19

Authors:

Mills, Jeffrey; Eletsky, Alexander; Lee, Hsiau-Wei; Janjua, Haleema; Ciccosanti, Colleen; Wang, Huang; Rost, B.; Acton, T.; Xiao, R.; Everett, J.; Prestegard, James; Montelione, G.; Szyperski, Thomas

Citation:

Citation: Mills, Jeffrey; Eletsky, Alexander; Lee, Hsiau-Wei; Janjua, Haleema; Ciccosanti, Colleen; Wang, Huang; Rost, B.; Acton, T.; Xiao, R.; Everett, J.; Prestegard, James; Montelione, G.; Szyperski, Thomas. "Northeast Structural Genomics Consortium Target CmR116" To be published ., .-..

Assembly members:

Assembly members:
CmR116, polymer, 131 residues, 14849.378 Da.

Natural source:

Natural source: Common Name: C. thermocellum Taxonomy ID: 1515 Superkingdom: Bacteria Kingdom: not available Genus/species: Clostridium thermocellum

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET 21-23C

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CmR116: MKDGTYYAEADDFDESGWKD TVTIEVKNGKIVSVDWNAIN KDGGDDKDTLSRNGGYKMVE YGGAQAEWHEQAEKVEAYLV EKQDPTDIKYKDNDGHTDAI SGATIKVKKFFDLAQKALKD AEKLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	512
15N chemical shifts	131
1H chemical shifts	823

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CmR116	1

Entities:

Entity 1, CmR116 131 residues - 14849.378 Da.

1

MET

LYS

ASP

GLY

THR

TYR

ALA

GLU

ALA

2

ASP

PHE

ASP

GLU

SER

GLY

TRP

LYS

ASP

3

THR

VAL

THR

ILE

GLU

VAL

LYS

ASN

GLY

LYS

4

ILE

VAL

SER

VAL

ASP

TRP

ASN

ALA

ILE

ASN

5

LYS

ASP

GLY

ASP

LYS

ASP

THR

LEU

6

SER

ARG

ASN

GLY

TYR

LYS

MET

VAL

GLU

7

TYR

GLY

ALA

GLN

ALA

GLU

TRP

HIS

GLU

8

GLN

ALA

GLU

LYS

VAL

GLU

ALA

TYR

LEU

VAL

9

GLU

LYS

GLN

ASP

PRO

THR

ASP

ILE

LYS

TYR

10

LYS

ASP

ASN

ASP

GLY

HIS

THR

ASP

ALA

ILE

11

SER

GLY

ALA

THR

ILE

LYS

VAL

LYS

PHE

12

PHE

ASP

LEU

ALA

GLN

LYS

ALA

LEU

LYS

ASP

13

ALA

GLU

LYS

LEU

GLU

HIS

14

HIS

Samples:

NC: CmR116, [U-100% 13C; U-100% 15N], 0.97 mM; sodium azide 0.02%; DTT 10 mM; calcium chloride 5 mM; sodium chloride 100 mM; MES 20 mM; H2O 90%; D2O 10%

NC5: CmR116, [U-5% 13C; U-100% 15N], 1.0 mM; sodium azide 0.02%; DTT 10 mM; calcium chloride 5 mM; sodium chloride 100 mM; MES 20 mM; H2O 90%; D2O 10%

NC5-RDC: CmR116, [U-5% 13C; U-100% 15N], 1.0 mM; sodium azide 0.02%; DTT 10 mM; calcium chloride 5 mM; sodium chloride 100 mM; MES 20 mM; PEG 4%; H2O 90%; D2O 10%

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

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	NC	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC	isotropic	sample_conditions_1
3D HNCO	NC	isotropic	sample_conditions_1
3D CBCA(CO)NH	NC	isotropic	sample_conditions_1
3D HNCACB	NC	isotropic	sample_conditions_1
3D HBHA(CO)NH	NC	isotropic	sample_conditions_1
3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	NC	isotropic	sample_conditions_1
3D HCCH-TOCSY	NC	isotropic	sample_conditions_1
3D HCCH-COSY	NC	isotropic	sample_conditions_1
3D HN(CA)CO	NC	isotropic	sample_conditions_1
2D 1H-15N HSQC	NC5-RDC	anisotropic	sample_conditions_1
2D 1H-13C HSQC	NC5	isotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement, structure solution

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

AutoStruct v2.1, Huang, Tejero, Powers and Montelione - data analysis, refinement

AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment, data analysis

PROSA, Guntert - processing

CARA v1.8, Keller et al. - chemical shift assignment, data analysis, peak picking

TOPSPIN, Bruker Biospin - collection

VNMRJ, Varian - collection

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

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

PALES, PALES (Zweckstetter, Bax) - geometry optimization

NMR spectrometers:

Bruker Avance 800 MHz
Varian INOVA 750 MHz
Varian INOVA 600 MHz

PDB	2KZX
EMBL	CDG36832
GB	ABN53514 ADU75963 EEU01223 EFB38080 EIC03805
REF	WP_003513428