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BMRB: 15509

2JUF

NMR Solution Structure of PARC CPH Domain. NESG Target HR3443B/SGC-Toronto

Authors

Kaustov, L., Liao, J.C.C., Lemak, S., Duan, S., Muhandiram, R., Karra, M., Srisailam, S., Sundstrom, M., Weigelt, J., Edwards, A., Dhe-Paganon, S., Arrowsmith, C.H.

Assembly

CPH domain monomer

Entity

1. CPH domain monomer (polymer, Thiol state: not present), 105 monomers, 11610.64 Da Detail

GSHMRSEFSS RGGYGEYVQQ TLQPGMRVRM LDDYEEISAG DEGEFRQSNN GIPPVQVFWQ STGRTYWVHW HMLEILGPEE ATEDKASAAV EKGAGATVLG TAFPS

Formula weight

11610.64 Da

Source organism

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 88.8 %, Completeness (bb): 92.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.8 % (1044 of 1176)	91.8 % (559 of 609)	82.9 % (378 of 456)	96.4 % (107 of 111)
Backbone	92.9 % (576 of 620)	97.2 % (212 of 218)	88.7 % (268 of 302)	96.0 % (96 of 100)
Sidechain	85.2 % (552 of 648)	88.7 % (347 of 391)	78.9 % (194 of 246)	100.0 % (11 of 11)
Aromatic	62.5 % (75 of 120)	75.0 % (45 of 60)	47.4 % (27 of 57)	100.0 % (3 of 3)
Methyl	86.4 % (76 of 88)	88.6 % (39 of 44)	84.1 % (37 of 44)

1. PARC

GSHMRSEFSS RGGYGEYVQQ TLQPGMRVRM LDDYEEISAG DEGEFRQSNN GIPPVQVFWQ STGRTYWVHW HMLEILGPEE ATEDKASAAV EKGAGATVLG TAFPS

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

LACS Plot; CA

Referencing offset: -0.07 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.07 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.09 ppm, Outliers: 3 Detail

LACS Plot; CO

Referencing offset: 0.0 ppm, Outliers: 4 Detail

Protein Blocks Logo

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

Release date

2007-11-18

Citation

NMR Solution Structure of PARC CPH Domain
Kaustov, L., Liao, J.C.C., Lemak, S., Duan, S., Muhandiram, R., Karra, M., Srisailam, S.H., Dhe-Paganon, S., Arrowsmith, C.

Related entities 1. CPH domain monomer, : 1 : 2 : 7 entities Detail

Interaction partners 1. CPH domain monomer, : 9 interactors Detail

More details for 9 interactors identified by 8 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

3 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

5 3D Cc(CO)NH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

6 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

7 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

9 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

10 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

11 Hc(CO)NH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	TRIS	[U-13C; U-15N]		25 mM
2	sodium chloride	natural abundance		250 mM
3	H2O	natural abundance		90 %
4	PMSF	natural abundance		0.5 mM
5	Benzamidine	natural abundance		1 mM
6	D2O	natural abundance		10 %
7	H2O	natural abundance		55 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15509_2juf.nef
Input source #2: Coordindates	2juf.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--------80--------90-------100
GSHMRSEFSSRGGYGEYVQQTLQPGMRVRMLDDYEEISAGDEGEFRQSNNGIPPVQVFWQSTGRTYWVHWHMLEILGPEEATEDKASAAVEKGAGATVLG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMRSEFSSRGGYGEYVQQTLQPGMRVRMLDDYEEISAGDEGEFRQSNNGIPPVQVFWQSTGRTYWVHWHMLEILGPEEATEDKASAAVEKGAGATVLG

-----
TAFPS
|||||
TAFPS

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	105	0	0	100.0

Content subtype: combined_15509_2juf.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1032		100.0 (chain: A, length: 105)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	2189 (1)	noe	97.1 (chain: A, length: 105)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	92 (92)	.	71.4 (chain: A, length: 105)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 105, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 555
  - ¹³C chemical shifts: 372
  - ¹⁵N chemical shifts: 105
- Completeness of assignments
  - Entity_assemble_ID: A
- 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_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 105, Sequence coverage: 97.1%
- Total number of restraints: 2189
- Weight of restraints: 1.0 (2189)
- Potential type of restraints: square-well-parabolic (2189)
- Range of distance target values: 2.25, 3.9 (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_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 105, Sequence coverage: 71.4%
- Total number of restraints: 92
- Total number of restraints per polymer type: 92
- Weight of restraints: 1.0 (92)
- Potential type of restraints: square-well-parabolic (92)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CPH domain