BMRB Entry 34469

Name: Solution Structure of Docking Domain Complex of Pax NRPS: PaxC NDD - PaxB CDD
Published: 2020-08-06

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34469

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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: Solution Structure of Docking Domain Complex of Pax NRPS: PaxC NDD - PaxB CDD

Deposition date: 2019-12-19 Original release date: 2020-08-06

Authors: Watzel, J.; Hacker, C.; Duchardt-Ferner, E.; Bode, H.; Woehnert, J.

Citation: Watzel, J.. "Solution Structure of Docking Domain Complex of Pax NRPS: PaxC NDD - PaxB CDD" . ., .-..

Assembly members:
entity_1, polymer, 93 residues, 9841.622 Da.

Natural source: Common Name: Xenorhabdus bovienii SS-2004 Taxonomy ID: 406818 Superkingdom: Bacteria Kingdom: not available Genus/species: Xenorhabdus bovienii

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: MNINEQTLDKLRQAVLQKKI KERIQNSLSTEKYGSGSGSG SGSGSGSGSGSGSGSGSGYQ IETFFAQDIESVQKELENLS EEELLAMLNGDQQ

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	292
15N chemical shifts	78
1H chemical shifts	502

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 93 residues - 9841.622 Da.

1

MET

ASN

ILE

ASN

GLU

GLN

THR

LEU

ASP

LYS

2

LEU

ARG

GLN

ALA

VAL

LEU

GLN

LYS

ILE

3

LYS

GLU

ARG

ILE

GLN

ASN

SER

LEU

SER

THR

4

GLU

LYS

TYR

GLY

SER

GLY

SER

GLY

SER

GLY

5

SER

GLY

SER

GLY

SER

GLY

SER

GLY

SER

GLY

6

SER

GLY

SER

GLY

SER

GLY

SER

GLY

TYR

GLN

7

ILE

GLU

THR

PHE

ALA

GLN

ASP

ILE

GLU

8

SER

VAL

GLN

LYS

GLU

LEU

GLU

ASN

LEU

SER

9

GLU

LEU

ALA

MET

LEU

ASN

GLY

10

ASP

GLN

Samples:

sample_1: PaxC NDD 12.5xGS Y-PaxB CDD, [U-99% 13C; U-99% 15N], 370 uM

sample_2: PaxC NDD 12.5xGS Y-PaxB CDD, [U-99% 13C; U-99% 15N], 1620 uM

sample_3: PaxC NDD 12.5xGS Y-PaxB CDD, [U-99% 15N], 730 uM

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC, 3D b-tr-HNCACB, 3D b-tr-HNCO, 3D HC(C)H-TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC, 3D (H)CCH-TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC, 3D HBHA(CO)NH, 3D HN(CA)CO, 3D H(CCO)NH	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC, 3D 1H-15N NOESY	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic, 3D 1H-13C NOESY aliphatic	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic, 3D 1H-13C NOESY aromatic	sample_2	isotropic	sample_conditions_1

Software:

CYANA v3.97, Guentert, Peter - refinement

CARA v1.8.4.2, Keller, Rochus and Wuethrich, Kurt - chemical shift assignment

TopSpin v3.5, Bruker Biospin - collection

CcpNmr Analysis v2.4.2, CCPN - data analysis

UNIO v10, Herrmann, Thorsten, Guentert, Peter and Wuethrich, Kurt - peak picking

CYANA, Guentert, Peter, Mumenthaler, Christian and Wuethrich, Kurt - structure calculation

NMR spectrometers:

Bruker AVANCE 599 MHz
Bruker AVANCE 700 MHz
Bruker AVANCE 600 MHz
Bruker AVANCE 800 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts