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BMRB: 16816

2KW9

Solution NMR Structure of SAP domain of MKL/myocardin-like protein 1 from H.sapiens, Northeast Structural Genomics Consortium Target Target HR4547E

Authors

Liu, G., Janjua, H., Xiao, R., Acton, T.B., Montelione, G.T.

Assembly

HR4547E

Entity

1. HR4547E (polymer, Thiol state: not present), 75 monomers, 8145.271 Da Detail

MGHHHHHHSH MSTPLTGKPG ALPANLDDMK VAELKQELKL RSLPVSGTKT ELIERLRAYQ DQISPVPGAP KAPAA

Formula weight

8145.271 Da

Source organism

Exptl. method

Refine. method

molecular dynamics, DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 86.7 %, Completeness: 77.9 %, Completeness (bb): 71.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	77.9 % (664 of 852)	84.8 % (379 of 447)	67.4 % (225 of 334)	84.5 % (60 of 71)
Backbone	71.0 % (308 of 434)	82.3 % (121 of 147)	59.5 % (131 of 220)	83.6 % (56 of 67)
Sidechain	85.5 % (417 of 488)	86.0 % (258 of 300)	84.2 % (155 of 184)	100.0 % (4 of 4)
Aromatic	16.7 % (6 of 36)	22.2 % (4 of 18)	11.1 % (2 of 18)
Methyl	100.0 % (80 of 80)	100.0 % (40 of 40)	100.0 % (40 of 40)

1. HR4547E

MGHHHHHHSH MSTPLTGKPG ALPANLDDMK VAELKQELKL RSLPVSGTKT ELIERLRAYQ DQISPVPGAP KAPAA

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR4547E	[U-100% 13C; U-100% 15N]		1.1 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

LACS Plot; CA

Referencing offset: 0.23 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.23 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.11 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KW9, Strand ID: A Detail

Release date

2010-09-16

Related entities 1. HR4547E, : 1 : 1 : 2 : 5 entities Detail

Interaction partners 1. HR4547E, : 11 interactors Detail

More details for 11 interactors identified by 5 citations

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR4547E	[U-100% 13C; U-100% 15N]		1.1 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
4	HR4547E	[U-100% 13C; U-100% 15N]		1.1 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

3 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR4547E	[U-100% 13C; U-100% 15N]		1.1 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR4547E	[U-100% 13C; U-100% 15N]		1.1 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

5 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR4547E	[U-100% 13C; U-100% 15N]		1.1 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

6 3D 1H-13C arom NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR4547E	[U-100% 13C; U-100% 15N]		1.1 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

7 3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR4547E	[U-100% 13C; U-100% 15N]		1.1 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

8 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM [U-100% 13C; U-100% 15N] protein, 95% H2O/5% D2O, aligned media Poly Acrylamide Gel or Peg/hexanol

#	Name	Isotope labeling	Type	Concentration
7	HR4547E	[U-100% 13C; U-100% 15N]		0.8 mM
8	H2O	natural abundance		95 %
9	D2O	natural abundance		5 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16816_2kw9.nef
Input source #2: Coordindates	2kw9.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--------70-----
MGHHHHHHSHMSTPLTGKPGALPANLDDMKVAELKQELKLRSLPVSGTKTELIERLRAYQDQISPVPGAPKAPAA
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGHHHHHHSHMSTPLTGKPGALPANLDDMKVAELKQELKLRSLPVSGTKTELIERLRAYQDQISPVPGAPKAPAA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	75	0	0	100.0

Content subtype: combined_16816_2kw9.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	660		85.3 (chain: A, length: 75)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2036 (1)	noe	85.3 (chain: A, length: 75)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	48 (48)	.	37.3 (chain: A, length: 75)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 75, Sequence coverage: 85.3%
- Total number of assignments
  - ¹H chemical shifts: 381
  - ¹³C chemical shifts: 218
  - ¹⁵N chemical shifts: 61
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 75, Sequence coverage: 85.3%
- Total number of restraints: 2036
- Weight of restraints: 1.0 (2036)
- Potential type of restraints: square-well-parabolic (2036)
- Range of distance target values: 2.05, 4.35 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 75, Sequence coverage: 37.3%
- Total number of restraints: 48
- Total number of restraints per polymer type: 48
- Weight of restraints: 1.0 (48)
- Potential type of restraints: square-well-parabolic (48)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), PSI-2, Protein NMR, Protein Structure Initiative, Structural Genomics, Target HR4547E