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BMRB: 17368

2MQI

Fyn SH2 free form

Authors

Huculeci, R.I., Buts, L., Lenaerts, T., van Nuland, N.A.J.

Assembly

MS2

Entity

1. MS2 (polymer, Thiol state: all free), 112 monomers, 13230.85 Da Detail

NHKVHHHHHH MEWYFGKLGR KDAERQLLSF GNPRGTFLIR ESETTKGAYS LSIRDWDDMK GDHVKHYKIR KLDNGGYYIT TRAQFETLQQ LVQHYSERAA GLCCRLVVPC HK

Formula weight

13230.85 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.2 %, Completeness: 92.3 %, Completeness (bb): 96.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.3 % (1249 of 1353)	91.2 % (646 of 708)	92.8 % (487 of 525)	96.7 % (116 of 120)
Backbone	96.3 % (643 of 668)	96.1 % (222 of 231)	96.3 % (315 of 327)	96.4 % (106 of 110)
Sidechain	89.6 % (706 of 788)	88.9 % (424 of 477)	90.4 % (272 of 301)	100.0 % (10 of 10)
Aromatic	73.7 % (115 of 156)	74.4 % (58 of 78)	72.4 % (55 of 76)	100.0 % (2 of 2)
Methyl	100.0 % (98 of 98)	100.0 % (49 of 49)	100.0 % (49 of 49)

1. FynSH2free correct

NHKVHHHHHH MEWYFGKLGR KDAERQLLSF GNPRGTFLIR ESETTKGAYS LSIRDWDDMK GDHVKHYKIR KLDNGGYYIT TRAQFETLQQ LVQHYSERAA GLCCRLVVPC HK

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

LACS Plot; CA

Referencing offset: -0.36 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.36 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.01 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: 0.25 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MQI, Strand ID: A Detail

Release date

2011-02-08

Citation

1H, 13C and 15N backbone and side-chain chemical shift assignment of the Fyn SH2 domain and its complex with a phosphotyrosine peptide
Huculeci, R., Buts, L., Lenaerts, T., van Nuland, N.A.J.
Biomol. NMR Assign. (2011), 5, 181-184, PubMed 21298565 , DOI 10.1007/s12104-011-9295-4 , Abstract

Related entities 1. MS2, : 1 : 14 : 290 entities Detail

Interaction partners 1. MS2, : 102 interactors Detail

More details for 102 interactors identified by 56 citations

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC/HMQC

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

2 3D HNCO

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

3 CBCAcoNH ({CA|Cca}coNH)

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

4 3D HNCACB

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

5 3D HBHA(CO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

6 2D 1H-13C HSQC/HMQC

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

7 3D C(CO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

8 3D HCCH-TOCSY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

9 CBcgcdceHE (hbCBcgcdceHE)

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

10 CBcgcdHD (hbCBcgcdHD)

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

11 3D 1H-15N NOESY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

12 2D 1H-1H NOESY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

13 2D 1H-1H TOCSY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

14 3D 1H-13C NOESY

Instrument

Varian Varian NMR Systems - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.150 K, pH 6.500

#	Name	Isotope labeling	Type	Concentration
1	FynSH2free_correct	[U-98% 13C; U-98% 15N]		0.8 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_17368_2mqi.nef
Input source #2: Coordindates	2mqi.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

--140-----150-------160-------170-------180-------190-------200-------210-------220-------230-------
NKVHHHHHHMEWYFGKLGRKDAERQLLSFGNPRGTFLIRESETTKGAYSLSIRDWDDMKGDHVKHYKIRKLDNGGYYITTRAQFETLQQLVQHYSERAAG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NKVHHHHHHMEWYFGKLGRKDAERQLLSFGNPRGTFLIRESETTKGAYSLSIRDWDDMKGDHVKHYKIRKLDNGGYYITTRAQFETLQQLVQHYSERAAG
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

240--------
LCCRLVVPCHK
|||||||||||
LCCRLVVPCHK
-------110-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	111	0	0	100.0

Content subtype: combined_17368_2mqi.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list	Warning	1232		97.3 (chain: A, length: 111)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1572 (1)	noe	90.1 (chain: A, length: 111)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	1062 (1)	noe	85.6 (chain: A, length: 111)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 97.3%
- Total number of assignments
  - ¹H chemical shifts: 639
  - ¹⁵N chemical shifts: 113
  - ¹³C chemical shifts: 480
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 90.1%
- Total number of restraints: 1572
- Weight of restraints: 1.0 (1572)
- Potential type of restraints: square-well-parabolic (1572)
- Range of distance target values: 2.21, 3.65 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 85.6%
  - Total number of restraints: 1044
  - Weight of restraints: 1.0 (1044)
  - Potential type of restraints: square-well-parabolic (1044)
  - Range of distance target values: 2.19, 3.62 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Keywords Fyn, Macromolecular Complex, NMR, SH2 domain, Src kinase