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BMRB: 17913

2LJ1

The third SH3 domain of R85FL with ataxin-7 PRR

Authors

Jiang, Y., Hu, H.

Assembly

SH3C

Entity

1. SH3C (polymer, Thiol state: all free), 64 monomers, 7462.125 Da Detail

QTSQDLFSYQ ALYSYIPQND DELELRDGDI VDVMEKCDDG WFVGTSRRTK QFGTFPGNYV KPLY

Formula weight

7462.125 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 66.9 %, Completeness (bb): 81.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	66.9 % (509 of 761)	64.9 % (257 of 396)	64.9 % (192 of 296)	87.0 % (60 of 69)
Backbone	81.2 % (307 of 378)	91.5 % (119 of 130)	68.4 % (128 of 187)	98.4 % (60 of 61)
Sidechain	58.4 % (258 of 442)	51.1 % (136 of 266)	72.6 % (122 of 168)	0.0 % (0 of 8)
Aromatic	9.8 % (9 of 92)	19.6 % (9 of 46)	0.0 % (0 of 45)	0.0 % (0 of 1)
Methyl	98.1 % (53 of 54)	96.3 % (26 of 27)	100.0 % (27 of 27)

1. SH3C

QTSQDLFSYQ ALYSYIPQND DELELRDGDI VDVMEKCDDG WFVGTSRRTK QFGTFPGNYV KPLY

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: 0.14 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.14 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.07 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 2LJ1, Strand ID: A Detail

Release date

2012-09-03

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: 17912 released on 2012-09-13
Title The third SH3 domain of R85FL

Related entities 1. SH3C, : 1 : 3 : 459 entities Detail

Interaction partners 1. SH3C, : 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 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 %

8 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 %

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_17913_2lj1.nef
Input source #2: Coordindates	2lj1.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----
QTSQDLFSYQALYSYIPQNDDELELRDGDIVDVMEKCDDGWFVGTSRRTKQFGTFPGNYVKPLY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QTSQDLFSYQALYSYIPQNDDELELRDGDIVDVMEKCDDGWFVGTSRRTKQFGTFPGNYVKPLY

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	64	0	0	100.0

Content subtype: combined_17913_2lj1.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	506		100.0 (chain: A, length: 64)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	913 (1)	noe	100.0 (chain: A, length: 64)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 259
  - ¹³C chemical shifts: 186
  - ¹⁵N chemical shifts: 61
- 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: 64, Sequence coverage: 100.0%
- Total number of restraints: 913
- Weight of restraints: 1.0 (913)
- Potential type of restraints: square-well-parabolic (913)
- Range of distance target values: 1.7, 6.37 (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