BMRB Entry 19709

Name: Solution NMR structure of beta-adaptin appendage domain of human adaptor protein complex 4 subunit beta, Northeast Structural Genomics Consortium (NESG) Target HR8998C
Published: 2014-01-23

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PDB ID: 2mj7
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR19709
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 NMR structure of beta-adaptin appendage domain of human adaptor protein complex 4 subunit beta, Northeast Structural Genomics Consortium (NESG) Target HR8998C

Deposition date:

2013-12-26

Original release date:

2014-01-23

Authors:

Eletsky, Alexander; Rotshteyn, Daniel; Pederson, Kari; Shastry, Ritu; Maglaqui, Melissa; Janjua, Haleema; Xiao, Rong; Everett, John; Montelione, Gaetano; Prestegard, James; Szyperski, Thomas

Citation:

Citation: Eletsky, Alexander; Rotshteyn, Daniel; Pederson, Kari; Shastry, Ritu; Maglaqui, Melissa; Janjua, Haleema; Xiao, Rong; Everett, John; Montelione, Gaetano; Prestegard, James; Szyperski, Thomas. "Solution NMR structure of beta-adaptin appendage domain of human adaptor protein complex 4 subunit beta, Northeast Structural Genomics Consortium (NESG) Target HR8998C" To be published ., .-..

Assembly members:

Assembly members:
HR8998C, polymer, 141 residues, 16004.294 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET15_NESG

Entity Sequences (FASTA):

Entity Sequences (FASTA):
HR8998C: MGHHHHHHSHMQELPDSGAL MLVPNRQLTADYFEKTWLSL KVAHQQVLPWRGEFHPDTLQ MALQVVNIQTIAMSRAGSRP WKAYLSAQDDTGCLFLTELL LEPGNSEMQISVKQNEARTE TLNSFISVLETVIGTIEEIK S

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
spectral_peak_list
- N
- Cali
- Caro

Data type	Count
13C chemical shifts	584
15N chemical shifts	147
1H chemical shifts	970

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HR8998C	1

Entities:

Entity 1, HR8998C 141 residues - 16004.294 Da.

Residues 12-141 correspond to fragment 610-739 of the native sequence. Residues 1-11 represent a non-native purification tag.

1

MET

GLY

HIS

SER

HIS

2

MET

GLN

GLU

LEU

PRO

ASP

SER

GLY

ALA

LEU

3

MET

LEU

VAL

PRO

ASN

ARG

GLN

LEU

THR

ALA

4

ASP

TYR

PHE

GLU

LYS

THR

TRP

LEU

SER

LEU

5

LYS

VAL

ALA

HIS

GLN

VAL

LEU

PRO

TRP

6

ARG

GLY

GLU

PHE

HIS

PRO

ASP

THR

LEU

GLN

7

MET

ALA

LEU

GLN

VAL

ASN

ILE

GLN

THR

8

ILE

ALA

MET

SER

ARG

ALA

GLY

SER

ARG

PRO

9

TRP

LYS

ALA

TYR

LEU

SER

ALA

GLN

ASP

10

THR

GLY

CYS

LEU

PHE

LEU

THR

GLU

LEU

11

LEU

GLU

PRO

GLY

ASN

SER

GLU

MET

GLN

ILE

12

SER

VAL

LYS

GLN

ASN

GLU

ALA

ARG

THR

GLU

13

THR

LEU

ASN

SER

PHE

ILE

SER

VAL

LEU

GLU

14

THR

VAL

ILE

GLY

THR

ILE

GLU

ILE

LYS

15

SER

Samples:

NC5: HR8998C, [5%-13C; U-15N], 0.4 mM; MES 20 mM; sodium chloride 100 mM; calcium chloride 5 mM; DSS 50 uM; sodium azide 0.02%

NC5_PEG: HR8998C, [5%-13C; U-15N], 0.2 mM; MES 20 mM; sodium chloride 100 mM; calcium chloride 5 mM; DSS 50 uM; sodium azide 0.02%; C12E5 PEG 4%; 1-hexanol 4%

NC5_PHAGE: HR8998C, [5%-13C; U-15N], 0.2 mM; MES 20 mM; sodium chloride 100 mM; calcium chloride 5 mM; DSS 50 uM; sodium azide 0.02%; Pf1 phage 12.5 mg/mL

NC_4: HR8998C, [U-13C; U-15N], 0.2 mM; MES 20 mM; sodium chloride 100 mM; calcium chloride 5 mM; DSS 50 uM; sodium azide 0.02%

25C: pH: 6.5; pressure: 1 atm; temperature: 298 K

10C: pH: 6.5; pressure: 1 atm; temperature: 283 K

13C: pH: 6.5; pressure: 1 atm; temperature: 286 K

16C: pH: 6.5; pressure: 1 atm; temperature: 289 K

19C: pH: 6.5; pressure: 1 atm; temperature: 292 K

22C: pH: 6.5; pressure: 1 atm; temperature: 295 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	NC_4	isotropic	25C
2D 1H-13C HSQC aliphatic	NC_4	isotropic	25C
3D HNCO	NC_4	isotropic	25C
3D CBCA(CO)NH	NC_4	isotropic	25C
3D HNCACB	NC_4	isotropic	25C
3D HN(CA)CO	NC_4	isotropic	25C
3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	NC_4	isotropic	25C
2D 1H-13C HSQC aromatic	NC_4	isotropic	25C
3D HBHA(CO)NH	NC_4	isotropic	25C
3D HA(CO)NH	NC_4	isotropic	25C
3D HNCA	NC_4	isotropic	25C
3D (H)CCH-TOCSY aliphatic	NC_4	isotropic	25C
3D (H)CCH-COSY aliphatic	NC_4	isotropic	25C
3D (H)CCH-COSY aromatic	NC_4	isotropic	25C
2D 1H-15N long-range HSQC	NC5	isotropic	25C
2D 1H-15N HSQC	NC5	isotropic	10C
2D 1H-15N HSQC	NC5	isotropic	13C
2D 1H-15N HSQC	NC5	isotropic	16C
2D 1H-15N HSQC	NC5	isotropic	19C
2D 1H-15N HSQC	NC5	isotropic	22C
2D 1H-15N HSQC	NC5	isotropic	25C
2D 1H-15N J-modulated HSQC	NC5	isotropic	10C
2D 1H-15N J-modulated HSQC	NC5_PEG	anisotropic	10C
2D 1H-15N J-modulated HSQC	NC5_PHAGE	anisotropic	10C
2D 1H-13C CT-HSQC methyl	NC5	isotropic	25C

Software:

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement, structure solution

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - geometry optimization, refinement, structure solution

AS-DP v1.0, Huang, Tejero, Powers and Montelione - data analysis,refinement, structure solution

AutoAssign v2.3.0, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment, data analysis

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

XEASY, Bartels et al. - data analysis

PROSA v6.4, Guntert - processing

VNMRJ, Varian - collection

SPARKY, Goddard - data analysis

TALOSN, Shen, Cornilescu, Delaglio and Bax - geometry optimization

CARA v1.8.4, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking

PSVS v1.5, Bhattacharya, Montelione - structure validation

NMR spectrometers:

Varian INOVA 750 MHz
Agilent DD2 600 MHz
Varian INOVA 600 MHz

UNP	Q9Y6B7
PDB	2MJ7
GB	EHH15072 EHH50179
REF	XP_001110491 XP_001110876 XP_003892466 XP_005542316 XP_005542317
AlphaFold	Q96CL6