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BMRB: 17687

2LE0

PARP BRCT Domain

Authors

Mueller, G., Loeffler, P., Cuneo, M., DeRose, E., London, R.

Assembly

PARP-1 BRCT domain

Entity

1. PARP-1 BRCT domain (polymer, Thiol state: all free), 212 monomers, 23278.79 Da Detail

MKPLSNMKIL TLGKLSQNKD EAKAMIEKLG GKLTGSANKA SLCISTKKEV EKMSKKMEEV KAANVRVVCE DFLQDVSASA KSLQELLSAH SLSSWGAEVK HHHHHHMKPL SNMKILTLGK LSQNKDEAKA MIEKLGGKLT GSANKASLCI STKKEVEKMS KKMEEVKAAN VRVVCEDFLQ DVSASAKSLQ ELLSAHSLSS WGAEVKHHHH HH

Formula weight

23278.79 Da

Source organism

Rattus norvegicus

Exptl. method

Refine. method

simulated annealing, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 56.6 %, Completeness: 49.0 %, Completeness (bb): 47.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	49.0 % (1205 of 2458)	50.5 % (649 of 1286)	46.1 % (436 of 946)	53.1 % (120 of 226)
Backbone	47.9 % (608 of 1268)	51.2 % (221 of 432)	43.9 % (275 of 626)	53.3 % (112 of 210)
Sidechain	50.9 % (709 of 1392)	50.1 % (428 of 854)	52.3 % (273 of 522)	50.0 % (8 of 16)
Aromatic	26.0 % (26 of 100)	26.0 % (13 of 50)	25.0 % (12 of 48)	50.0 % (1 of 2)
Methyl	52.2 % (119 of 228)	51.8 % (59 of 114)	52.6 % (60 of 114)

1. entity

MKPLSNMKIL TLGKLSQNKD EAKAMIEKLG GKLTGSANKA SLCISTKKEV EKMSKKMEEV KAANVRVVCE DFLQDVSASA KSLQELLSAH SLSSWGAEVK HHHHHHMKPL SNMKILTLGK LSQNKDEAKA MIEKLGGKLT GSANKASLCI STKKEVEKMS KKMEEVKAAN VRVVCEDFLQ DVSASAKSLQ ELLSAHSLSS WGAEVKHHHH HH

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

LACS Plot; CA

Referencing offset: -0.05 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.05 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.05 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2LE0, Strand ID: A Detail

Release date

2011-10-11

Citation

Structural studies of the PARP-1 BRCT domain
Loeffler, P.A., Cuneo, M.J., Mueller, G.A., Derose, E.F., Gabel, S.A., London, R.E.
BMC Struct. Biol. (2011), 11, 37-37, PubMed 21967661 , DOI 10.1186/1472-6807-11-37 , Abstract

Related entities 1. PARP-1 BRCT domain, : 1 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

2 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

3 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	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 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

5 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

6 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

7 (HB)CB(CGCD)HD

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

8 (HB)CB(CGCDCE)HE

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

9 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

10 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	PARP-1_BRCT_domain	[U-100% 13C; U-100% 15N]		3 mM
2	sodium phosphate	natural abundance		40 mM
3	sodium chloride	natural abundance		140 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17687_2le0.nef
Input source #2: Coordindates	2le0.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
MKPLSNMKILTLGKLSQNKDEAKAMIEKLGGKLTGSANKASLCISTKKEVEKMSKKMEEVKAANVRVVCEDFLQDVSASAKSLQELLSAHSLSSWGAEVK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKPLSNMKILTLGKLSQNKDEAKAMIEKLGGKLTGSANKASLCISTKKEVEKMSKKMEEVKAANVRVVCEDFLQDVSASAKSLQELLSAHSLSSWGAEVK

------
HHHHHH
||||||
HHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	106	0	0	100.0

Content subtype: combined_17687_2le0.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	989		93.4 (chain: A, length: 106)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2044 (1)	noe	92.5 (chain: A, length: 106)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	Warning	2 (2)	.	1.9 (chain: A, length: 106)
2	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	1161 (1161)	.	100.0 (chain: A, length: 106)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 93.4%
- Total number of assignments
  - ¹H chemical shifts: 563
  - ¹³C chemical shifts: 328
  - ¹⁵N chemical shifts: 98
- 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: 106, Sequence coverage: 92.5%
- Total number of restraints: 2023
- Weight of restraints: 1.0 (2023)
- Potential type of restraints: square-well-parabolic (2023)
- 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_3
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 1.9%
- Total number of restraints: 2
- Total number of restraints per polymer type: 2
- Weight of restraints: 1.0 (2)
- Potential type of restraints: square-well-parabolic (2)
- Dihedral angle restraints per residue
- Saveframe: CNS/XPLOR_dihedral_5
  - Status: OK
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 100.0%
  - Total number of restraints: 1161
  - Total number of restraints per polymer type: 1161
  - Weight of restraints: 1.0 (1161)
  - Potential type of restraints: square-well-parabolic (1161)
  - Plot of Phi-Psi angle restraints
  - Plot of Chi1-Chi2 angle restraints
  - Dihedral angle restraints per residue
    - Chain_ID: A

Keywords BRCT, PARP