BMRB Entry 34196

Name: Solution Structure of Docking Domain Complex of RXP NRPS: Kj12C NDD - Kj12B CDD
Published: 2018-10-24

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PDB ID: 6ewv
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34196
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution Structure of Docking Domain Complex of RXP NRPS: Kj12C NDD - Kj12B CDD PubMed: 30341296

Deposition date: 2017-11-06 Original release date: 2018-10-24

Authors: Hacker, C.; Cai, X.; Kegler, C.; Zhao, L.; Weickhmann, A.; Bode, H.; Woehnert, J.

Citation: Cai, X.; Hacker, C.; Kegler, C.; Zhai, L.; Woehnert, J.; Bode, H.. "Structure-based redesign of docking domain interactions modulates the product spectrum of a rhabdopeptide-synthesizing NRPS" Nat. Commun. 9, 4366-4366 (2018).

Assembly members:
entity_1, polymer, 99 residues, 11107.151 Da.

Natural source: Common Name: Xenorhabdus stockiae Taxonomy ID: 351614 Superkingdom: Bacteria Kingdom: not available Genus/species: Xenorhabdus stockiae

Experimental source: Production method: recombinant technology Host organism: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

Entity Sequences (FASTA):
entity_1: GIDAAQIVDEALEQGITLFV VNNRLQYETSRDSIPTELLN KWKQHKQELIDFLNQLDSEE QTKGSGSGSGSGSGSLLKEK RKHFQAEQNSSQEYLRGEI

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	312
15N chemical shifts	90
1H chemical shifts	626

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 99 residues - 11107.151 Da.

1

GLY

ILE

ASP

ALA

GLN

ILE

VAL

ASP

GLU

2

ALA

LEU

GLU

GLN

GLY

ILE

THR

LEU

PHE

VAL

3

VAL

ASN

ARG

LEU

GLN

TYR

GLU

THR

SER

4

ARG

ASP

SER

ILE

PRO

THR

GLU

LEU

ASN

5

LYS

TRP

LYS

GLN

HIS

LYS

GLN

GLU

LEU

ILE

6

ASP

PHE

LEU

ASN

GLN

LEU

ASP

SER

GLU

7

GLN

THR

LYS

GLY

SER

GLY

SER

GLY

SER

GLY

8

SER

GLY

SER

GLY

SER

LEU

LYS

GLU

LYS

9

ARG

LYS

HIS

PHE

GLN

ALA

GLU

GLN

ASN

SER

10

SER

GLN

GLU

TYR

LEU

ARG

GLY

GLU

ILE

Samples:

sample_1: KJ12C Ndd 12xGS KJ12B Cdd, [U-99% 15N], 700 uM; sodium phosphate buffer 50 mM; sodium chloride 100 mM

sample_2: KJ12C Ndd 12xGS KJ12B Cdd, [U-99% 13C; U-99% 15N], 850 uM; sodium phosphate buffer 50 mM; sodium chloride 100 mM

sample_conditions_1: ionic strength: 150 mM; pH: 6.5; pressure: 1 Pa; temperature: 293 K

Experiments:

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

Software:

OpalP v3.97, Guentert Peter - refinement

CARA v1.8.4.2, Keller, R. (2004) The Computer Aided Resonance Tutorial, CANTINA Verlag, Goldau - chemical shift assignment

TOPSPIN v3.5, Bruker Biospin - collection

Analysis, CCPN - data analysis

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

CYANA v3.97, Guentert Peter - structure calculation

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 599 MHz
Bruker Avance 800 MHz
Bruker Avance 600 MHz

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