BMRB Entry 16298

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PDB ID: 2kiw
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/BMR16298
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR structure of the domain N-terminal to the integrase domain of SH1003 from Staphylococcus haemolyticus. Northeast Structural Genomics Consortium Target ShR105F (64-166).

Deposition date:

2009-05-12

Original release date:

2009-06-11

Authors:

Yang, Yunhuang; Ramelot, Theresa; Belote, Rachel; Foote, Erica; Janjua, Haleema; Nair, R.; Rost, Burkhard; Swapna, G.V.T; Acton, Thomas; Xiao, Rong; Everett, John; Montelio, Gaetano; Kennedy, Michael

Citation:

Citation: Yang, Yunhuang; Ramelot, Theresa; Belote, Rachel; Foote, Erica; Janjua, Haleema; Nair, R.; Rost, Burkhard; Swapna, G.V.T; Acton, Thomas; Xiao, Rong; Everett, John; Montelio, Gaetano; Kennedy, Michael. "Solution NMR structure of the domain N-terminal to the integrase domain of SH1003 from Staphylococcus haemolyticus. Northeast Structural Genomics Consortium Target ShR105F (64-166)." .

Assembly members:

Assembly members:
SH1003, polymer, 111 residues, 13123.101 Da.

Natural source:

Natural source: Common Name: Staphylococcus haemolyticus Taxonomy ID: 1283 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus haemolyticus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SH1003: TFKQVADDWLKQYANDVKVS SVRAREKAIQHAIERFNTKP IQTIKKHDYQRFVDDISAQY SKNYVDSIVASTNMIFKYAY DTRLIKAMPSEGIKRPKKKV SVELEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	511
15N chemical shifts	116
1H chemical shifts	803

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SH1003	1

Entities:

Entity 1, SH1003 111 residues - 13123.101 Da.

residues 64-166 of SH1003 followed by 8 non-native C-terminal residues (LEHHHHHH)

1

THR

PHE

LYS

GLN

VAL

ALA

ASP

TRP

LEU

2

LYS

GLN

TYR

ALA

ASN

ASP

VAL

LYS

VAL

SER

3

SER

VAL

ARG

ALA

ARG

GLU

LYS

ALA

ILE

GLN

4

HIS

ALA

ILE

GLU

ARG

PHE

ASN

THR

LYS

PRO

5

ILE

GLN

THR

ILE

LYS

HIS

ASP

TYR

GLN

6

ARG

PHE

VAL

ASP

ILE

SER

ALA

GLN

TYR

7

SER

LYS

ASN

TYR

VAL

ASP

SER

ILE

VAL

ALA

8

SER

THR

ASN

MET

ILE

PHE

LYS

TYR

ALA

TYR

9

ASP

THR

ARG

LEU

ILE

LYS

ALA

MET

PRO

SER

10

GLU

GLY

ILE

LYS

ARG

PRO

LYS

VAL

11

SER

VAL

GLU

LEU

GLU

HIS

12

HIS

Samples:

NC_sample: SH1003, [U-100% 13C; U-100% 15N], 0.84 ± 0.1 mM; MES 20 ± 1 mM; sodium chloride 200 ± 10 mM; calcium chloride 5 ± 0.2 mM; DTT 10 ± 0.5 mM; sodium azide 0.02 ± 0.001 %; H2O 90%; D2O 10%

NC5_sample: SH1003 0.79 ± 0.1 mM; MES 20 ± 1 mM; sodium chloride 200 ± 10 mM; calcium chloride 5 ± 0.2 mM; DTT 10 ± 0.5 mM; sodium azide 0.02 ± 0.001 %; H2O 90%; D2O 10%

NC_sample_in_D2O: SH1003, [U-100% 13C; U-100% 15N], 0.84 ± 0.1 mM; MES 20 ± 1 mM; sodium chloride 200 ± 10 mM; calcium chloride 5 ± 0.2 mM; DTT 10 ± 0.5 mM; sodium azide 0.02 ± 0.001 %; D2O 100%

sample_conditions_1: ionic strength: 0.2 M; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	NC_sample	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC_sample	isotropic	sample_conditions_1
2D 1H-13C HSQC (ct)	NC5_sample	isotropic	sample_conditions_1
3D 1H-15N NOESY	NC_sample	isotropic	sample_conditions_1
3D 1H-13C NOESY (aliph)	NC_sample	isotropic	sample_conditions_1
3D HNCO	NC_sample	isotropic	sample_conditions_1
3D HNCA	NC_sample	isotropic	sample_conditions_1
3D HNCACB	NC_sample	isotropic	sample_conditions_1
3D CBCA(CO)NH	NC_sample	isotropic	sample_conditions_1
3D HN(CO)CA	NC_sample	isotropic	sample_conditions_1
3D HBHA(CO)NH	NC_sample	isotropic	sample_conditions_1
3D H(CCO)NH	NC_sample	isotropic	sample_conditions_1
3D C(CO)NH	NC_sample	isotropic	sample_conditions_1
3D HCCH-TOCSY	NC_sample	isotropic	sample_conditions_1
3D HCCH-COSY	NC_sample	isotropic	sample_conditions_1
3D (H)CCH-TOCSY	NC_sample_in_D2O	isotropic	sample_conditions_1
4D CC NOESY	NC_sample_in_D2O	isotropic	sample_conditions_1
2D 1H-13C HSQC (no ct)	NC5_sample	isotropic	sample_conditions_1
3D 1H-13C NOESY (arom)	NC_sample	isotropic	sample_conditions_1

Software:

NMRPipe v2008, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

VNMR v6.1C, Varian - collection

TOPSPIN v2.1.3, Bruker Biospin - collection

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

X-PLOR NIH v2.20, Schwieters, Kuszewski, Tjandra and Clore - structure solution

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

SPARKY v3.113, Goddard - data analysis

PSVS v1.3, Bhattacharya and Montelione - structure solution

AutoAssign v2.30, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

PDBStat v5.1, (PdbStat)-Roberto Tejero and Gaetano T. Montelione - structure solution

NMR spectrometers:

Varian INOVA 600 MHz
Bruker AvanceIII 850 MHz

PDB	2KIW
DBJ	BAE04312
GB	AKC75758 KDP56009 KQC18344
REF	WP_011275311 WP_016931052 WP_033079901 WP_048667935 WP_049383042