BMRB Entry 51230

Name: CI2 backbone and methyl assignment
Published: 2022-01-18

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51230

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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:

CI2 backbone and methyl assignment

Deposition date:

2021-12-15

Original release date:

2022-01-18

Authors:

Gavrilov, Yulian; Teilum, Kaare

Citation:

Citation: Gavrilov, Yulian; Kummerer, Felix; Orioli, Simone; Prestel, Andreas; Lindorff-Larsen, Kresten; Teilum, Kaare. "Double Mutant of Chymotrypsin Inhibitor 2 Stabilized through Increased Conformational Entropy" Biochemistry 61, 160-170 (2022).
PubMed: 35019273

Assembly members:

Assembly members:
entity_1, polymer, 64 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Barley Taxonomy ID: 4513 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Hordeum vulgare

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET_CI2

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MKTEWPELVGKSVEEAKKVI LQDKPEAQIIVLPVGTIVTM EYRIDRVRLFVDKLDNIAQV PRVG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
heteronucl_NOEs
- heteronucl_NOEs_1
- heteronucl_NOEs_2
heteronucl_T1_relaxation
- heteronucl_T1_relaxation_1
- heteronucl_T1_relaxation_2
heteronucl_T2_relaxation
- heteronucl_T2_relaxation_1
- heteronucl_T2_relaxation_2

Data type	Count
13C chemical shifts	241
15N chemical shifts	63
1H chemical shifts	207
T1 relaxation values	118
T2 relaxation values	118
heteronuclear NOE values	118

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CI2	1

Entities:

Entity 1, CI2 64 residues - Formula weight is not available

1

MET

LYS

THR

GLU

TRP

PRO

GLU

LEU

VAL

GLY

2

LYS

SER

VAL

GLU

ALA

LYS

VAL

ILE

3

LEU

GLN

ASP

LYS

PRO

GLU

ALA

GLN

ILE

4

VAL

LEU

PRO

VAL

GLY

THR

ILE

VAL

THR

MET

5

GLU

TYR

ARG

ILE

ASP

ARG

VAL

ARG

LEU

PHE

6

VAL

ASP

LYS

LEU

ASP

ASN

ILE

ALA

GLN

VAL

7

PRO

ARG

VAL

GLY

Samples:

sample_1: CI2_wild-type, [U-99% 13C; U-99% 15N], 1.5 mM; MES 50 mM; sodium azide 0.02%

sample_2: CI2_wild-type, [U-99% 15N], 1.5 mM; MES 50 mM; sodium azide 0.02%

sample_3: CI2_wild-type, [U-10% 13C; U-99% 15N], 1.5 mM; MES 50 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 50 mM; pH: 6.25; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_3	isotropic	sample_conditions_1
T1/R1 relaxation	sample_2	isotropic	sample_conditions_1
T1/R1 relaxation	sample_2	isotropic	sample_conditions_1
T2/R2 relaxation	sample_2	isotropic	sample_conditions_1
T2/R2 relaxation	sample_2	isotropic	sample_conditions_1
1H-15N heteronoe	sample_2	isotropic	sample_conditions_1
1H-15N heteronoe	sample_2	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D (H)C(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

VNMRj - collection

NMRPipe - processing

qMDD - processing

CcpNMR - chemical shift assignment

NMR spectrometers:

Agilent DD2 800 MHz
Bruker AVANCE IIIHD 750 MHz
Bruker AVANCE IIIHD 600 MHz