BMRB Entry 16161

Name: Solution NMR Structure of a domain from a Putative Phage Integrase Protein BF2284 from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR257C
Published: 2009-03-12

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PDB ID: 2key
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/BMR16161
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: Solution NMR Structure of a domain from a Putative Phage Integrase Protein BF2284 from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR257C

Deposition date: 2009-02-06 Original release date: 2009-03-12

Authors: Mills, Jeffrey; Sathyamoorthy, Bharathwaj; Sukumaran, Dinesh; Lee, Dan; Ciccosanti, Colleen; Jiang, Mei; Xiao, Rong; Acton, Thomas; Swapna, G. V. T.; Rost, Burkhard; Nair, R.; Everett, John; Montelione, Gaetano; Szyperski, Thomas

Citation: Mills, Jeffrey; Sathyamoorthy, Bharathwaj; Sukumaran, Dinesh; Lee, Dan; Ciccosanti, Colleen; Jiang, Mei; Xiao, Rong; Acton, Thomas; Swapna, G. V. T.; Rost, Burkhard; Nair, R.; Everett, John; Montelione, Gaetano; Szyperski, Thomas. "Solution NMR Structure of a domain from a Putative Phage Integrase Protein, BF2284, from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR257C" Not known ., .-..

Assembly members:
BfR257C, polymer, 112 residues, 17378.928 Da.

Natural source: Common Name: Bacteroides fragilis Taxonomy ID: 817 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacteroides fragilis

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

Entity Sequences (FASTA):
BfR257C: MNNPSDFKSFHDFVASYMKT YSRRLEIGTFRHHKSCMRKF KEYCEGLQFHELTEDFLRDY LIYMKKTLCNADSTAQRNLS TIKIYVSAAIKKGYMENDPF KDFGLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	329
15N chemical shifts	108
1H chemical shifts	709

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BfR257C	1

Entities:

Entity 1, BfR257C 112 residues - 17378.928 Da.

1

MET

ASN

PRO

SER

ASP

PHE

LYS

SER

PHE

2

HIS

ASP

PHE

VAL

ALA

SER

TYR

MET

LYS

THR

3

TYR

SER

ARG

LEU

GLU

ILE

GLY

THR

PHE

4

ARG

HIS

LYS

SER

CYS

MET

ARG

LYS

PHE

5

LYS

GLU

TYR

CYS

GLU

GLY

LEU

GLN

PHE

HIS

6

GLU

LEU

THR

GLU

ASP

PHE

LEU

ARG

ASP

TYR

7

LEU

ILE

TYR

MET

LYS

THR

LEU

CYS

ASN

8

ALA

ASP

SER

THR

ALA

GLN

ARG

ASN

LEU

SER

9

THR

ILE

LYS

ILE

TYR

VAL

SER

ALA

ILE

10

LYS

GLY

TYR

MET

GLU

ASN

ASP

PRO

PHE

11

LYS

ASP

PHE

GLY

LEU

GLU

HIS

12

HIS

Samples:

NC: BfR257C, [U-99% 13C; U-99% 15N], 1.05 mM; D2O, [U-2H], 10%; H2O 90%; DSS 50 uM; DTT 10 mM; sodium chloride 200 mM; sodium azide 0.02%; calcium chloride 5 mM; MES 20 mM

NC5: BfR257C, [U-5% 13C; U-99% 15N], 0.77 mM; D2O, [U-2H], 10%; H2O 90%; DSS 50 uM; DTT 10 mM; sodium chloride 200 mM; sodium azide 0.02%; calcium chloride 5 mM; MES 20 mM

sample_conditions_1: ionic strength: 430 mM; pH: 6.5; pressure: 1 atm; 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 HNNCO	NC	isotropic	sample_conditions_1
(4,3)D GFT HNNCABCA	NC	isotropic	sample_conditions_1
(4,3)D GFT CABCA(CO)NHN	NC	isotropic	sample_conditions_1
(4,3)D GFT HabCab(CO)NHN	NC	isotropic	sample_conditions_1
(4,3)D GFT HCCH	NC	isotropic	sample_conditions_1
3D simultaneous NCaliCaro HH NOESY	NC	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC5	isotropic	sample_conditions_1

Software:

VNMRJ, Varian - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

XEASY, Bartels et al. - data analysis

SPSCAN, Glaser - processing

AutoAssign, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

CSI, Wishart and Sykes - structure solution

TALOS, Cornilescu, Delaglio and Bax - structure solution

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

Molmol, Koradi, Billeter and Wuthrich - data analysis

PSVS, Bhattacharya and Montelione - refinement

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 750 MHz

PDB	2KEY
EMBL	CAH07978
GB	EEZ27747 EXY13158 EXY18263 EXY22104 EXY84681
REF	WP_008768751 WP_010992937 WP_032533231 WP_032570504 WP_032572291

Biological Magnetic Resonance Data Bank