BMRB Entry 26791

Name: Backbone 1H, 13C, and 15 N Chemical Shift Assignment for human Langerin CRD
Published: 2016-08-30

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR26791

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Backbone 1H, 13C, and 15 N Chemical Shift Assignment for human Langerin CRD PubMed: 27560542

Deposition date: 2016-05-09 Original release date: 2016-08-30

Authors: Hanske, Jonas; Rademacher, Christoph; Schmieder, Peter; Jurk, Marcel; Ballaschk, Martin; Beerbaum, Monika; Aleksic, Stevan; Keller, Bettina; Shanina, Elena

Citation: Hanske, Jonas; Aleksic, Stevan; Ballaschk, Martin; Jurk, Marcel; Shanina, Elena; Beerbaum, Monika; Schmieder, Peter; Keller, Bettina; Rademacher, Christoph. "An intra-domain allosteric network modulates the Ca2+ affinity in C-type lectin receptor Langerin" J. Am. Chem. Soc. 138, 12176-12186 (2016).

Assembly members:
LangCRD, polymer, 157 residues, 17960 Da.
CALCIUM ION, non-polymer, 40.078 Da.

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

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET30a

Entity Sequences (FASTA):
LangCRD: MAQVVSQGWKYFKGNFYYFS LIPKTWYSAEQFCVSRNSHL TSVTSESEQEFLYKTAGGLI YWIGLTKAGMEGDWSWVDDT PFNKVQSARFWIPGEPNNAG NNEHCGNIKAPSLQAWNDAP CDKTFLFICKRPYVPSEPGS ENLYFQGSAWSHPQFEK

Data sets:

assigned_chemical_shifts
- holo_LangCRD_assigned
coupling_constants
- holo_LangCRD_3Jc
- apo_LangCRD_3Jc
heteronucl_NOEs
heteronucl_T1_relaxation
heteronucl_T2_relaxation

Data type	Count
13C chemical shifts	463
15N chemical shifts	150
1H chemical shifts	247
T1 relaxation values	354
T2 relaxation values	354
coupling constants	152
heteronuclear NOE values	353

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CRD	1
2	CALCIUM ION	2

Entities:

Entity 1, CRD 157 residues - 17960 Da.

Residues 329-347 represent a non-native affinity tag This is the extracellular carbohydrate recognition domain of a membrane receptor

1

MET

ALA

GLN

VAL

SER

GLN

GLY

TRP

LYS

2

TYR

PHE

LYS

GLY

ASN

PHE

TYR

PHE

SER

3

LEU

ILE

PRO

LYS

THR

TRP

TYR

SER

ALA

GLU

4

GLN

PHE

CYS

VAL

SER

ARG

ASN

SER

HIS

LEU

5

THR

SER

VAL

THR

SER

GLU

SER

GLU

GLN

GLU

6

PHE

LEU

TYR

LYS

THR

ALA

GLY

LEU

ILE

7

TYR

TRP

ILE

GLY

LEU

THR

LYS

ALA

GLY

MET

8

GLU

GLY

ASP

TRP

SER

TRP

VAL

ASP

THR

9

PRO

PHE

ASN

LYS

VAL

GLN

SER

ALA

ARG

PHE

10

TRP

ILE

PRO

GLY

GLU

PRO

ASN

ALA

GLY

11

ASN

GLU

HIS

CYS

GLY

ASN

ILE

LYS

ALA

12

PRO

SER

LEU

GLN

ALA

TRP

ASN

ASP

ALA

PRO

13

CYS

ASP

LYS

THR

PHE

LEU

PHE

ILE

CYS

LYS

14

ARG

PRO

TYR

VAL

PRO

SER

GLU

PRO

GLY

SER

15

GLU

ASN

LEU

TYR

PHE

GLN

GLY

SER

ALA

TRP

16

SER

HIS

PRO

GLN

PHE

GLU

LYS

Entity 2, CALCIUM ION - 40.078 Da.

1

CA

Samples:

holo_LangCRD: LangCRD, [U-99% 13C; U-99% 15N], 350 ± 50 uM; MES 25 mM; sodium chloride 40 mM; calcium chloride 10 mM; DSS 0.1 mM; H2O 90%; D2O 10%

assignment_LangCRD: LangCRD, [U-99% 13C; U-99% 15N], 350 ± 50 uM; MES 25 mM; sodium chloride 40 mM; calcium chloride 5 mM; DSS 0.1 mM; H2O 90%; D2O 10%

apo_LangCRD: LangCRD, [U-99% 13C; U-99% 15N], 350 ± 50 uM; MES 25 mM; sodium chloride 40 mM; DSS 0.1 mM; H2O 90%; D2O 10%

assignment_conditions: ionic strength: 0.06 M; pH: 6; pressure: 1 atm; temperature: 299 K

holo_conditions: ionic strength: 0.08 M; pH: 6; pressure: 1 atm; temperature: 299 K

apo_conditions: ionic strength: 0.05 M; pH: 6; pressure: 1 atm; temperature: 299 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	assignment_LangCRD	isotropic	assignment_conditions
3D HNCO	assignment_LangCRD	isotropic	assignment_conditions
3D HNCA	assignment_LangCRD	isotropic	assignment_conditions
3D HNCACB	assignment_LangCRD	isotropic	assignment_conditions
3D HN(CO)CA	assignment_LangCRD	isotropic	assignment_conditions
3D HNHA	holo_LangCRD	isotropic	holo_conditions
3D CBCA(CO)NH	assignment_LangCRD	isotropic	assignment_conditions
3D 1H-15N NOESY	assignment_LangCRD	isotropic	assignment_conditions
3D C(CO)NH	assignment_LangCRD	isotropic	assignment_conditions
2D CON	assignment_LangCRD	isotropic	assignment_conditions
3D HNHA	apo_LangCRD	isotropic	apo_conditions
2D 1H-15N HSQC R1	holo_LangCRD	isotropic	holo_conditions
2D 1H-15N HSQC R2	holo_LangCRD	isotropic	holo_conditions
2D 1H-15N HSQC hNOE	holo_LangCRD	isotropic	holo_conditions
2D 1H-15N HSQC R1	holo_LangCRD	isotropic	holo_conditions
2D 1H-15N HSQC R2	holo_LangCRD	isotropic	holo_conditions
2D 1H-15N HSQC hNOE	holo_LangCRD	isotropic	holo_conditions
2D 1H-15N HSQC R1	apo_LangCRD	isotropic	apo_conditions
2D 1H-15N HSQC R2	apo_LangCRD	isotropic	apo_conditions
2D 1H-15N HSQC hNOE	apo_LangCRD	isotropic	apo_conditions
2D 1H-15N HSQC R1	apo_LangCRD	isotropic	apo_conditions
2D 1H-15N HSQC R2	apo_LangCRD	isotropic	apo_conditions
2D 1H-15N HSQC hNOE	apo_LangCRD	isotropic	apo_conditions

Software:

SPARKY, Goddard - data analysis, peak picking

CcpNmr_Analysis v2.4, CCPN - chemical shift assignment, chemical shift calculation, peak picking

TOPSPIN v3, Bruker Biospin - collection, processing

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

relax v4.0, d'Auvergne Gooley - data analysis

NMR spectrometers:

Bruker Avance III 600 MHz
Bruker Avance II 750 MHz

Biological Magnetic Resonance Data Bank