BMRB Entry 4742

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR4742

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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:

Proton and nitrogen chemical shift assignments for the chitin-binding domain of Bacillus circulans WL-12 Chitinase A1

Deposition date:

2000-05-22

Original release date:

2000-06-15

Authors:

Ikegami, Takahisa; Okada, Terumasa; Hashimoto, Masayuki; Seino, Shizuka; Watanabe, Takeshi; Shirakawa, Masahiro

Citation:

Citation: Ikegami, Takahisa; Okada, Terumasa; Hashimoto, Masayuki; Seino, Shizuka; Watanabe, Takeshi; Shirakawa, Masahiro. "Solution Structure of the Chitin-Binding Domain of Bacillus circulans WL-12 Chitinase A1" J. Biol. Chem. 275, 13654-13661 (2000).

Assembly members:

Assembly members:
CHITINASE A1, polymer, 59 residues, 5018 Da.

Natural source:

Natural source: Common Name: soil bacteria Taxonomy ID: 1397 Superkingdom: Eubacteria Kingdom: not available Genus/species: Bacillus circulans

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: PET3A

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CHITINASE A1: MASMTGGGGMGRGSAWQVNT AYTAGQLVTYNGKTYKCLQP HTSLAGWEPSNVPALWQLQ

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1
coupling_constants
- J_values_set_1

Data type	Count
1H chemical shifts	297
15N chemical shifts	51
coupling constants	36

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CHITINASE A1, Chitin-binding domain	1

Entities:

Entity 1, CHITINASE A1, Chitin-binding domain 59 residues - 5018 Da.

1

MET

ALA

SER

MET

THR

GLY

MET

2

GLY

ARG

GLY

SER

ALA

TRP

GLN

VAL

ASN

THR

3

ALA

TYR

THR

ALA

GLY

GLN

LEU

VAL

THR

TYR

4

ASN

GLY

LYS

THR

TYR

LYS

CYS

LEU

GLN

PRO

5

HIS

THR

SER

LEU

ALA

GLY

TRP

GLU

PRO

SER

6

ASN

VAL

PRO

ALA

LEU

TRP

GLN

LEU

GLN

Samples:

sample_1: CHITINASE A1, [U-15N], 2.0 mM; KH2PO4-K2HPO4 10 mM; DTT, [U-2H], 10 mM; H2O 90%; D2O 10%

sample_2: CHITINASE A1, [U-15N], 1.2 mM; KH2PO4-K2HPO4 100 mM; DTT, [U-2H], 10 mM; D2O 99.8%

sample_cond_1: pH: 6.0; temperature: 310 K; ionic strength: 10 mM

sample_cond_2: pH: 6.0; temperature: 310 K; ionic strength: 100 mM

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	not available	not available	not available
3D 15N-separated_NOESY	not available	not available	not available
HMQC-J	not available	not available	not available
3D (H)NNH-TOCSY	not available	not available	not available
2D H(NN)H-TOCSY	not available	not available	not available

Software:

X-PLOR v3.851 - refinement

DYANA v1.5 - structure solution

NMRPipe v1.7 - processing

XWINNMR v2.0 - collection

nmrPipp v4.2.4 - data analysis

Molmol v2.3 - structure analysis

NMR spectrometers:

Bruker DRX 800 MHz
Bruker DRX 500 MHz

BMRB	4588
PDB	1ED7
EMBL	CAG28938 CAG28939 CDK12648 CDK12649 CDK12650
GB	AAA81528 AAD49604 AAN07183 AAY41169 ABQ96889
REF	WP_053782577
SP	P20533
AlphaFold	P20533