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BMRB: 17912

2LJ0

The third SH3 domain of R85FL

Authors

Jiang, Y., Hu, H.

Assembly

third SH3 domain of R85FL

Entity

1. third SH3 domain of R85FL (polymer), 65 monomers, 7575.282 Da Detail

QTSQDLFSYQ ALYSYIPQND DELELRDGDI VDVMEKCDDG WFVGTSRRTK QFGTFPGNYV KPLYL

Formula weight

7575.282 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 82.2 %, Completeness (bb): 96.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.2 % (637 of 775)	84.4 % (340 of 403)	76.5 % (231 of 302)	94.3 % (66 of 70)
Backbone	96.6 % (371 of 384)	100.0 % (132 of 132)	93.2 % (177 of 190)	100.0 % (62 of 62)
Sidechain	71.8 % (324 of 451)	76.8 % (208 of 271)	65.1 % (112 of 172)	50.0 % (4 of 8)
Aromatic	20.7 % (19 of 92)	41.3 % (19 of 46)	0.0 % (0 of 45)	0.0 % (0 of 1)
Methyl	86.2 % (50 of 58)	89.7 % (26 of 29)	82.8 % (24 of 29)

1. third SH3 domain of R85FL

QTSQDLFSYQ ALYSYIPQND DELELRDGDI VDVMEKCDDG WFVGTSRRTK QFGTFPGNYV KPLYL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.11 ppm, Outliers: 3 Detail

LACS Plot; CO

Referencing offset: 0.52 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 2LJ0, Strand ID: A Detail

Release date

2012-09-13

Citation

Structural basis for recognition of the third SH3 domain of full-length R85 (R85FL)/ponsin by ataxin-7
Jiang, Y., Zhou, C., Zhou, Z., Wu, M., Hu, H.
FEBS Lett. (2013), 587, 2905-2911, PubMed 23892081 , DOI 10.1016/j.febslet.2013.07.021 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 17913 released on 2012-09-03
Title The third SH3 domain of R85FL with ataxin-7 PRR

Related entities 1. third SH3 domain of R85FL, : 1 : 2 : 1 : 389 entities Detail

Interaction partners 1. third SH3 domain of R85FL, : 32 interactors Detail

More details for 32 interactors identified by 17 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

3 3D C(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

4 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

6 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

7 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

10 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		1 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_17912_2lj0.nef
Input source #2: Coordindates	2lj0.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60-----
QTSQDLFSYQALYSYIPQNDDELELRDGDIVDVMEKCDDGWFVGTSRRTKQFGTFPGNYVKPLYL
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QTSQDLFSYQALYSYIPQNDDELELRDGDIVDVMEKCDDGWFVGTSRRTKQFGTFPGNYVKPLYL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	65	0	0	100.0

Content subtype: combined_17912_2lj0.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	637		100.0 (chain: A, length: 65)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1168 (1)	noe	100.0 (chain: A, length: 65)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 65, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 342
  - ¹⁵N chemical shifts: 66
  - ¹³C chemical shifts: 229
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 65, Sequence coverage: 100.0%
- Total number of restraints: 1168
- Weight of restraints: 1.0 (1168)
- Potential type of restraints: square-well-parabolic (1168)
- Range of distance target values: 1.54, 22.2 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords CAP, ponsin, R85FL, SH3