BMRB Entry 15941

Name: Solution structure of a zinc-binding methionine sulfoxide reductase
Published: 2009-10-13

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PDB ID: 2k8d
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15941
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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 structure of a zinc-binding methionine sulfoxide reductase

Deposition date:

2008-09-05

Original release date:

2009-10-13

Authors:

Carella, Michela; Ohlenschlager, Oliver; Gorlach, Matthias

Citation:

Citation: Carella, Michela; Becher, Juliane; Ohlenschlager, Oliver; Ramachandran, Ramadurai; Guhrs, Karl-Heinz; Wellenreuther, Gerd; Meyer-Klaucke, Wolfram; Heinemann, Stefan; Gorlach, Matthias. "Structure-function relationship in an archaebacterial methionine sulphoxide reductase B." Mol. Microbiol. 79, 342-358 (2011).
PubMed: 21219456

Assembly members:

Assembly members:
msrb, polymer, 154 residues, Formula weight is not available
ZN, non-polymer, 65.409 Da.

Natural source:

Natural source: Common Name: Methanothermobacter thermautotrophicus Taxonomy ID: 145262 Superkingdom: Archaea Kingdom: not available Genus/species: Methanothermobacter thermautotrophicus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
msrb: GSHMKDRIPIFSVAKNRVEM VERIELSDDEWREILDPEAF RVARKAGTEPPFTGKYHDLH DDGIYRCICCGTDLFDSETK FDSGTGWPSFYDVVSEHNIK LREDRSLGMVRCEVLCARCD AHLGHVFDDGPRPTGKRYCM NSAALKFIPRDQIG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	556
15N chemical shifts	134
1H chemical shifts	904

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	subunit 1	1
2	subunit 2	2

Entities:

Entity 1, subunit 1 154 residues - Formula weight is not available

amino acids 1-3 represent non-native residues derived from the vector sequence

1

GLY

SER

HIS

MET

LYS

ASP

ARG

ILE

PRO

ILE

2

PHE

SER

VAL

ALA

LYS

ASN

ARG

VAL

GLU

MET

3

VAL

GLU

ARG

ILE

GLU

LEU

SER

ASP

GLU

4

TRP

ARG

GLU

ILE

LEU

ASP

PRO

GLU

ALA

PHE

5

ARG

VAL

ALA

ARG

LYS

ALA

GLY

THR

GLU

PRO

6

PRO

PHE

THR

GLY

LYS

TYR

HIS

ASP

LEU

HIS

7

ASP

GLY

ILE

TYR

ARG

CYS

ILE

CYS

8

GLY

THR

ASP

LEU

PHE

ASP

SER

GLU

THR

LYS

9

PHE

ASP

SER

GLY

THR

GLY

TRP

PRO

SER

PHE

10

TYR

ASP

VAL

SER

GLU

HIS

ASN

ILE

LYS

11

LEU

ARG

GLU

ASP

ARG

SER

LEU

GLY

MET

VAL

12

ARG

CYS

GLU

VAL

LEU

CYS

ALA

ARG

CYS

ASP

13

ALA

HIS

LEU

GLY

HIS

VAL

PHE

ASP

GLY

14

PRO

ARG

PRO

THR

GLY

LYS

ARG

TYR

CYS

MET

15

ASN

SER

ALA

LEU

LYS

PHE

ILE

PRO

ARG

16

ASP

GLN

ILE

GLY

Entity 2, subunit 2 - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: msrb, [U-15N], 1.2 mM; Na-phosphate 20 mM; NaCl 20 mM; beta-mercaptoethanol 5 mM

sample_2: msrb, [U-13C; U-15N], 1.2 mM; Na-phosphate 20 mM; NaCl 20 mM; beta-mercaptoethanol 5 mM

sample_conditions_1: ionic strength: 40 mM; pH: 7.2; pressure: 1 atm; temperature: 318 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D C(CO)NH	sample_2	isotropic	sample_conditions_1
3D H(CCO)NH	sample_2	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
3D HCCH-COSY	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1

Software:

VNMR v6.1 rev. C, Varian - collection, processing

XEASY v1.3.9, Bartels et al. - data analysis, peak picking

DYANA v1.5, Guntert, Braun and Wuthrich - structure solution

OPAL v2.6, Luginbuhl, Guntert, Billeter and Wuthrich - refinement

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 750 MHz

SWS	O26807
PDB	2K8D
DBJ	BAM69888
GB	AAB85216
REF	WP_010876350
SP	O26807
AlphaFold	O26807