BMRB Entry 15281

Name: Solution NMR structure of CC0527 from Caulobacter crescentus. Northeast Structural Genomics target CcR55.
Published: 2007-08-16

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PDB ID: 2jqn
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/BMR15281
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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 CC0527 from Caulobacter crescentus. Northeast Structural Genomics target CcR55.

Deposition date:

2007-06-05

Original release date:

2007-08-16

Authors:

Aramini, James; Rossi, Paolo; Moseley, Hunter; Wang, Dongyan; Nwosu, Chioma; Cunningham, Kellie; Ma, Li-Chung; Xiao, Rong; Liu, Jinfeng; Baran, Micheal; Swapna, Gurla; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano

Citation:

Citation: Aramini, James; Rossi, Paolo; Moseley, Hunter; Wang, Dongyan; Nwosu, Chioma; Cunningham, Kellie; Ma, Li-Chung; Xiao, Rong; Liu, Jinfeng; Baran, Micheal; Swapna, Gurla; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano. "Solution NMR structure of CC0527 from Caulobacter crescentus. Northeast Structural Genomics target CcR55." .

Assembly members:

Assembly members:
CcR55, polymer, 122 residues, 13533.255 Da.

Natural source:

Natural source: Common Name: Caulobacter crescentus Taxonomy ID: 155892 Superkingdom: Bacteria Kingdom: not available Genus/species: Caulobacter crescentus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: CcR55-21.3

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CcR55: MTLIYKILSRAEWDAAKAQG RFEGSAVDLADGFIHLSAGE QAQETAAKWFRGQANLVLLA VEAEPLGEDLKWEASRGGAR FPHLYRPLLVSEVTREADLD LDADGVPQLGDHLALEHHHH HH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	510
15N chemical shifts	122
1H chemical shifts	805

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CcR55	1

Entities:

Entity 1, CcR55 122 residues - 13533.255 Da.

Residues 115-122 represent a non-native affinity purification tag (LEHHHHHH)

1

MET

THR

LEU

ILE

TYR

LYS

ILE

LEU

SER

ARG

2

ALA

GLU

TRP

ASP

ALA

LYS

ALA

GLN

GLY

3

ARG

PHE

GLU

GLY

SER

ALA

VAL

ASP

LEU

ALA

4

ASP

GLY

PHE

ILE

HIS

LEU

SER

ALA

GLY

GLU

5

GLN

ALA

GLN

GLU

THR

ALA

LYS

TRP

PHE

6

ARG

GLY

GLN

ALA

ASN

LEU

VAL

LEU

ALA

7

VAL

GLU

ALA

GLU

PRO

LEU

GLY

GLU

ASP

LEU

8

LYS

TRP

GLU

ALA

SER

ARG

GLY

ALA

ARG

9

PHE

PRO

HIS

LEU

TYR

ARG

PRO

LEU

VAL

10

SER

GLU

VAL

THR

ARG

GLU

ALA

ASP

LEU

ASP

11

LEU

ASP

ALA

ASP

GLY

VAL

PRO

GLN

LEU

GLY

12

ASP

HIS

LEU

ALA

LEU

GLU

HIS

13

HIS

Samples:

sample_1: CcR55, [U-100% 13C; U-100% 15N], 0.98 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; DTT 10 mM; NaN3 0.02%

sample_2: CcR55, [U-100% 13C; U-100% 15N], 0.98 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; DTT 10 mM; NaN3 0.02%

sample_3: CcR55, [U-5% 13C; U-100% 15N], 0.58 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; DTT 10 mM; NaN3 0.02%

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC (aliph)	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY (aliph)	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	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 GFT HNNCACBCA	sample_1	isotropic	sample_conditions_1
3D GFT CACB(CO)NHN	sample_1	isotropic	sample_conditions_1
3D GFT HAHBCACB(CO)NHN	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-13C HSQC high res.	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC (arom)	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v1.3, Bruker Biospin - collection

AutoAssign v2.2.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

SPARKY v3.110, Goddard - data analysis, peak picking

AutoStruct v2.1.1, Huang, Tejero, Powers and Montelione - structure solution

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

X-PLOR NIH v2.11.2, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

PSVS v1.3, Bhattacharya and Montelione - data analysis

PDBStat v5.0, Tejero and Montelione - PDB analysis

VNMR v6.1C, Varian - collection

NMR spectrometers:

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

PDB	2JQN 2O0P 2O0Q
GB	AAK22514 ACL94026
REF	NP_419346 WP_010918415 YP_002515934