BMRB Entry 16473

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16473

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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 structure of zinc-substituted rubredoxin B (Rv3250c) from Mycobacterium tuberculosis. Seattle Structural Genomics Center for Infectious Disease(SSGCID)target MytuD.01635a

Deposition date:

2009-08-28

Original release date:

2009-09-02

Authors:

Buchko, Garry; Hewitt, Stephan; Napuli, Alberto; Van Voorhis, Wesley

Citation:

Citation: Buchko, Garry; Hewitt, Stephan; Napuli, Alberto; Van Voorhis, Wesley; Myler, Peter. "Solution structure of zinc-associated rubredoxin B (Rv3250c) from Mycobacterium tuberculosis." .

Assembly members:

Assembly members:
Rv3250c, polymer, 81 residues, Formula weight is not available
ZN, non-polymer, 65.409 Da.

Natural source:

Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 83332 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: AVA0421

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Rv3250c: MAHHHHHHMGTLEAQTQGPG SMNDYKLFRCIQCGFEYDEA LGWPEDGIAAGTRWDDIPDD WSCPDCGAAKSDFEMVEVAR S

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	265
15N chemical shifts	71
1H chemical shifts	391

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Rv3250c	1
2	ZINC ION	2

Entities:

Entity 1, Rv3250c 81 residues - Formula weight is not available

The first 21 residues (MAHHHHHHMGTLEAQTQGPGS) are a non-native tag used to facilitate protein purificaton.

1

MET

ALA

HIS

MET

GLY

2

THR

LEU

GLU

ALA

GLN

THR

GLN

GLY

PRO

GLY

3

SER

MET

ASN

ASP

TYR

LYS

LEU

PHE

ARG

CYS

4

ILE

GLN

CYS

GLY

PHE

GLU

TYR

ASP

GLU

ALA

5

LEU

GLY

TRP

PRO

GLU

ASP

GLY

ILE

ALA

6

GLY

THR

ARG

TRP

ASP

ILE

PRO

ASP

7

TRP

SER

CYS

PRO

ASP

CYS

GLY

ALA

LYS

8

SER

ASP

PHE

GLU

MET

VAL

GLU

VAL

ALA

ARG

9

SER

Entity 2, ZINC ION - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: sodium chloride 100 ± 2 mM; DTT 1 ± 0.05 mM; TRIS 20 ± 0.2 mM; Rv3250c, [U-98% 13C; U-98% 15N], 1-2 ± 0.1 mM; D2O 10%; H2O 90%

sample_2: sodium chloride 100 ± 2 mM; DTT 1 ± 0.05 mM; TRIS 20 ± 0.2 mM; Rv3250c, [U-98% 13C; U-98% 15N], 1-2 ± 0.1 mM; D2O 100%

sample_conditions_1: ionic strength: 0.12 M; pH: 7.1; 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	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	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
Deuterium exchange	sample_2	isotropic	sample_conditions_1

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

FELIX v2007, Accelrys Software Inc. - processing

SPARKY v3.115, Goddard - data analysis

PSVS, Bhattacharya and Montelione - data analysis

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

NMR spectrometers:

Varian INOVA 750 MHz
Varian INOVA 600 MHz

PDB	2KN9
DBJ	BAH27553 BAL67338 BAQ07436 GAA46892
EMBL	CAL73268 CCC28331 CCC45600 CCC65856 CCE38704
GB	AAK47690 ABQ75074 ABR07604 ACT26398 AEB05450
REF	NP_217767 NP_856923 WP_003417044 WP_015303785 WP_031712016