BMRB Entry 16373

Name: Solution NMR structure of an integrase domain from protein SPA4288 from Salmonella enterica, Northeast Structural Genomics Consortium Target SlR105H
Published: 2009-07-07

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PDB ID: 2kkv
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/BMR16373
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution NMR structure of an integrase domain from protein SPA4288 from Salmonella enterica, Northeast Structural Genomics Consortium Target SlR105H

Deposition date: 2009-06-29 Original release date: 2009-07-07

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

Citation: Mills, Jeffrey; Wu, Yibing; Sukumaran, Dinesh; Belote, R.; Ciccosanti, Colleen; Jiang, Mei; Nair, R.; Rost, Burkhard; Acton, Thomas; Xiao, Rong; Swapna, G.V.T.; Everett, John; Montelione, Gaetano; Szyperski, Thomas. "Solution NMR structure of an integrase domain from protein SPA4288 from Salmonella enterica, Northeast Structural Genomics Consortium Target SlR105H" Not known ., .-..

Assembly members:
SlR105H, polymer, 121 residues, 14140.7 Da.

Natural source: Common Name: Salmonella enterica Taxonomy ID: 28901 Superkingdom: Bacteria Kingdom: not available Genus/species: Salmonella enterica

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

Entity Sequences (FASTA):
SlR105H: MENSGAYTFETIAREWHESN KRWSEDHRSRVLRYLELYIF PHIGSSDIRQLKTSHLLAPI KEVDTSGKHDVAQRLQQRVT AIMRYAVQNDYIDSNPASDM AGALSTTKARHYPLEHHHHH H

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	379
15N chemical shifts	118
1H chemical shifts	797

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SlR105H	1

Entities:

Entity 1, SlR105H 121 residues - 14140.7 Da.

S105 is a "strain variation" and should be noted as such.

1

MET

GLU

ASN

SER

GLY

ALA

TYR

THR

PHE

GLU

2

THR

ILE

ALA

ARG

GLU

TRP

HIS

GLU

SER

ASN

3

LYS

ARG

TRP

SER

GLU

ASP

HIS

ARG

SER

ARG

4

VAL

LEU

ARG

TYR

LEU

GLU

LEU

TYR

ILE

PHE

5

PRO

HIS

ILE

GLY

SER

ASP

ILE

ARG

GLN

6

LEU

LYS

THR

SER

HIS

LEU

ALA

PRO

ILE

7

LYS

GLU

VAL

ASP

THR

SER

GLY

LYS

HIS

ASP

8

VAL

ALA

GLN

ARG

LEU

GLN

ARG

VAL

THR

9

ALA

ILE

MET

ARG

TYR

ALA

VAL

GLN

ASN

ASP

10

TYR

ILE

ASP

SER

ASN

PRO

ALA

SER

ASP

MET

11

ALA

GLY

ALA

LEU

SER

THR

LYS

ALA

ARG

12

HIS

TYR

PRO

LEU

GLU

HIS

13

HIS

Samples:

NC: SlR105H, [U-99% 13C; U-99% 15N], 0.7 mM; D2O, [U-2H], 10%; H2O 90%; DSS 50 uM; DTT 10 mM; zinc sulfate 20 uM; sodium azide 0.02%; sodium chloride 450 mM; sodium phosphate 25 mM

NC5: SlR105H, [U-5% 13C; U-99% 15N], 0.7 mM; D2O, [U-2H], 10%; H2O 90%; DSS 50 uM; DTT 10 mM; zinc sulfate 20 uM; sodium azide 0.02%; sodium chloride 450 mM; sodium phosphate 25 mM

sample_conditions_1: ionic strength: 525 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
3D HNCACB	NC	isotropic	sample_conditions_1
3D CBCA(CO)NH	NC	isotropic	sample_conditions_1
3D HBHA(CO)NH	NC	isotropic	sample_conditions_1
3D HCCH-TOCSY	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	2KKV
DBJ	GAL49860
EMBL	CAD06943 CAR62273 CCK12974 CCM85007 CCM90255
GB	AAO71963 AAV80021 AEW59238 AGK70023 AGQ60443
PIR	AB1062
REF	NP_458899 WP_000772665 WP_000772670 WP_000772671 WP_000772672

Biological Magnetic Resonance Data Bank