BMRB Entry 18987

Name: Solution NMR structure of SACOL0876 from Staphylococcus aureus COL, NESG target ZR353 and CSGID target IDP00841
Published: 2013-02-01

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PDB ID: 2m46
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18987
MolProbity Validation Chart

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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 SACOL0876 from Staphylococcus aureus COL, NESG target ZR353 and CSGID target IDP00841

Deposition date:

2013-01-29

Original release date:

2013-02-01

Authors:

Wu, Bin; Yee, Adelinda; Houliston, Scott; Garcia, Maite; Savchenko, Alexei; Arrowsmith, Cheryl

Citation:

Citation: Wu, Bin; Yee, Adelinda; Houliston, Scott; Garcia, Maite; Savchenko, Alexei; Arrowsmith, Cheryl. "Solution NMR structure of SACOL0876 from Staphylococcus aureus COL, NESG target ZR353 and CSGID target IDP00841" .

Assembly members:

Assembly members:
SACOL0876, polymer, 142 residues, 13618.799 Da.

Natural source:

Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pMCSG19c

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SACOL0876: MHHHHHHSSGVDLGTENLYF QSNAMIKFYQYKNCTTCKKA AKFLDEYGVSYEPIDIVQHT PTINEFKTIIANTGVEINKL FNTHGAKYRELDLKNKLQTL SDDEKLELLSSDGMLVKRPL AVMGDKITLGFKEDQYKETW LA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
spectral_peak_list

Data type	Count
13C chemical shifts	487
15N chemical shifts	109
1H chemical shifts	810

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SACOL0876	1

Entities:

Entity 1, SACOL0876 142 residues - 13618.799 Da.

1

MET

HIS

SER

GLY

2

VAL

ASP

LEU

GLY

THR

GLU

ASN

LEU

TYR

PHE

3

GLN

SER

ASN

ALA

MET

ILE

LYS

PHE

TYR

GLN

4

TYR

LYS

ASN

CYS

THR

CYS

LYS

ALA

5

ALA

LYS

PHE

LEU

ASP

GLU

TYR

GLY

VAL

SER

6

TYR

GLU

PRO

ILE

ASP

ILE

VAL

GLN

HIS

THR

7

PRO

THR

ILE

ASN

GLU

PHE

LYS

THR

ILE

8

ALA

ASN

THR

GLY

VAL

GLU

ILE

ASN

LYS

LEU

9

PHE

ASN

THR

HIS

GLY

ALA

LYS

TYR

ARG

GLU

10

LEU

ASP

LEU

LYS

ASN

LYS

LEU

GLN

THR

LEU

11

SER

ASP

GLU

LYS

LEU

GLU

LEU

SER

12

SER

ASP

GLY

MET

LEU

VAL

LYS

ARG

PRO

LEU

13

ALA

VAL

MET

GLY

ASP

LYS

ILE

THR

LEU

GLY

14

PHE

LYS

GLU

ASP

GLN

TYR

LYS

GLU

THR

TRP

15

LEU

ALA

Samples:

sample_1: SACOL0876, [U-100% 13C; U-100% 15N], 0.3 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x

sample_2: SACOL0876, [U-100% 13C; U-100% 15N], 0.3 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x

sample_3: SACOL0876, [U-7% 13C; U-100% 15N], 0.2 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x

sample_conditions_1: ionic strength: 300 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCO	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	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
2D 1H-13C HSQC	sample_3	isotropic	sample_conditions_1

Software:

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

MDDGUI v1.0, Gutmanas, Arrowsmith - processing

SPARKY v3.95, Goddard - data analysis

FMCGUI v2.4, Lemak, Arrowsmith - chemical shift assignment

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

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

AutoStruct, Huang, Tejero, Powers and Montelione - NMR structure quality assessment

PSVS, Bhattacharya and Montelione - NMR structure quality assessment

FAWN, Lemak, Arrowsmith - chemical shift assignment

NMR spectrometers:

Bruker Avance 500 MHz
Bruker Avance 800 MHz
Bruker Avance 600 MHz

PDB	2M46
DBJ	BAB41996 BAB56994 BAB94650 BAF67047 BAF77711
EMBL	CAG39872 CAG42547 CAI80451 CAQ49313 CBI48760
GB	AAW36430 ABD22208 ABD29961 ABQ48633 ABR51704
REF	WP_000589548 WP_000589549 WP_000589550 WP_000589551 WP_000589552