BMRB Entry 18509

Name: Structure and chemical shifts of Cu(I),Zn(II) superoxide dismutase by solid-state NMR
Published: 2012-08-29

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PDB ID: 2lu5
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18509
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Structure and chemical shifts of Cu(I),Zn(II) superoxide dismutase by solid-state NMR

Deposition date:

2012-06-08

Original release date:

2012-08-29

Authors:

Knight, Michael; Pell, Andrew; Bertini, Ivano; Felli, Isabella; Gonnelli, Leonardo; Pierattelli, Roberta; Herrmann, Torsten; Emsley, Lyndon; Pintacuda, Guido

Citation:

Citation: Knight, Michael; Pell, Andrew; Bertini, Ivano; Felli, Isabella; Gonnelli, Leonardo; Pierattelli, Roberta; Herrmann, Torsten; Emsley, Lyndon; Pintacuda, Guido. "Structure and backbone dynamics of a microcrystalline metalloprotein by solid-state NMR" Proc. Natl. Acad. Sci. U.S.A. 109, 11095-11100 (2012).
PubMed: 22723345

Assembly members:

Assembly members:
Superoxide_dismutase_C6A-C111S_thermostable_mutant, polymer, 153 residues, 15779.566 Da.
COPPER (II) ION, non-polymer, 63.546 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pPHSOD1lac1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Superoxide_dismutase_C6A-C111S_thermostable_mutant: ATKAVAVLKGDGPVQGIINF EQKESNGPVKVWGSIKGLTE GLHGFHVHEFGDNTAGCTSA GPHFNPLSRKHGGPKDEERH VGDLGNVTADKDGVADVSIE DSVISLSGDHSIIGRTLVVH EKADDLGKGGNEESTKTGNA GSRLACGVIGIAQ

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	245
15N chemical shifts	136
1H chemical shifts	136

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Superoxide_dismutase_C6A/C111S_thermostable_mutant	1
2	CU2	2

Entities:

Entity 1, Superoxide_dismutase_C6A/C111S_thermostable_mutant 153 residues - 15779.566 Da.

1

ALA

THR

LYS

ALA

VAL

ALA

VAL

LEU

LYS

GLY

2

ASP

GLY

PRO

VAL

GLN

GLY

ILE

ASN

PHE

3

GLU

GLN

LYS

GLU

SER

ASN

GLY

PRO

VAL

LYS

4

VAL

TRP

GLY

SER

ILE

LYS

GLY

LEU

THR

GLU

5

GLY

LEU

HIS

GLY

PHE

HIS

VAL

HIS

GLU

PHE

6

GLY

ASP

ASN

THR

ALA

GLY

CYS

THR

SER

ALA

7

GLY

PRO

HIS

PHE

ASN

PRO

LEU

SER

ARG

LYS

8

HIS

GLY

PRO

LYS

ASP

GLU

ARG

HIS

9

VAL

GLY

ASP

LEU

GLY

ASN

VAL

THR

ALA

ASP

10

LYS

ASP

GLY

VAL

ALA

ASP

VAL

SER

ILE

GLU

11

ASP

SER

VAL

ILE

SER

LEU

SER

GLY

ASP

HIS

12

SER

ILE

GLY

ARG

THR

LEU

VAL

HIS

13

GLU

LYS

ALA

ASP

LEU

GLY

LYS

GLY

14

ASN

GLU

SER

THR

LYS

THR

GLY

ASN

ALA

15

GLY

SER

ARG

LEU

ALA

CYS

GLY

VAL

ILE

GLY

16

ILE

ALA

GLN

Entity 2, CU2 - Cu - 63.546 Da.

1

CU

Samples:

sample_1: Superoxide dismutase C6A/C111S thermostable mutant, [U-13C; U-15N; U-2H], 3.5 mg; Sodium Citrate 20 mM; Polyethylene Glycol 6000 .20 w/v

sample_conditions_1: ionic strength: 0.02 M; pH: 5; pressure: 1 atm; temperature: 286 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D CP-HSQC	sample_1	solid	sample_conditions_1
2D R1_15N	sample_1	solid	sample_conditions_1
2D R1_13C	sample_1	solid	sample_conditions_1
2D (H)NHH_RFDR	sample_1	solid	sample_conditions_1
3D (H)CONH	sample_1	solid	sample_conditions_1
2D NCA	sample_1	solid	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

UNIO v2.5.0, Herrmann, Guntert and Wuthrich - chemical shift assignment, collection, peak picking

NMR spectrometers:

Bruker Avance 850 MHz

BMRB	15711 15712 15713 15714 18708 18968 19962 26570 4202
PDB	1AZV 1BA9 1DSW 1FUN 1HL4 1HL5 1KMG 1L3N 1MFM 1N18 1N19 1OEZ 1OZT 1OZU 1P1V 1PTZ 1PU0 1RK7 1SOS 1SPD 1UXL 1UXM 2AF2 2C9S 2C9U 2C9V 2GBT 2GBU 2GBV 2LU5 2MP3 2NNX 2R27 2V0A 2VR6 2VR7 2VR8 2WKO 2WYT 2WYZ 2WZ0 2WZ5 2WZ6 2XJK 2ZKW 2ZKX 2ZKY 3CQP 3CQQ 3ECU 3ECV 3ECW 3GQF 3GZO 3GZP 3GZQ 3H2P 3H2Q 3K91 3KH3 3KH4 3QQD 3RE0 3T5W 4A7G 4A7Q 4A7S 4A7T 4A7U 4A7V 4B3E 4BCY 4FF9 4MCM 4MCN 4OH2
DBJ	BAA14373 BAC20345 BAG35052 BAG73767
EMBL	CAA26182 CAG29351 CAG46542
GB	AAA72747 AAA80237 AAB05661 AAB05662 AAB27818
REF	NP_000445 NP_001009025 XP_003813274 XP_004062735 XP_004062736
SP	P00441 P60052
AlphaFold	P00441 P60052