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BMRB: 18352

2LR8

Solution NMR Structure of CASP8-associated protein 2 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8150A

Authors

Pulavarti, S., Sathyamoorthy, B., Eletsky, A., Sukumaran, D.K., Lee, D., Kohan, E., Janjua, H., Xiao, R., Acton, T.B., Everett, J.K., Montelione, G., Szyperski, T.

Assembly

HR8150A

Entity

1. HR8150A (polymer, Thiol state: all free), 70 monomers, 8250.645 Da Detail

SHMKNVIKKK GEIIILWTRN DDRVILLECQ KRGPSSKTFA YLAAKLDKNP NQVSERFQQL MKLFEKSKCR

Formula weight

8250.645 Da

Source organism

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.3 %, Completeness: 91.2 %, Completeness (bb): 92.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.2 % (812 of 890)	91.0 % (433 of 476)	91.4 % (308 of 337)	92.2 % (71 of 77)
Backbone	92.5 % (385 of 416)	92.9 % (130 of 140)	92.8 % (193 of 208)	91.2 % (62 of 68)
Sidechain	90.6 % (491 of 542)	90.2 % (303 of 336)	90.9 % (179 of 197)	100.0 % (9 of 9)
Aromatic	74.1 % (40 of 54)	74.1 % (20 of 27)	73.1 % (19 of 26)	100.0 % (1 of 1)
Methyl	100.0 % (70 of 70)	100.0 % (35 of 35)	100.0 % (35 of 35)

1. HR8150A

SHMKNVIKKK GEIIILWTRN DDRVILLECQ KRGPSSKTFA YLAAKLDKNP NQVSERFQQL MKLFEKSKCR

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.17 mM HR8150A.008, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
11	HR8150A.006	[U-5% 13C; U-100% 15N]		0.17 mM
12	NaN3	natural abundance		0.02 %
13	DTT	natural abundance		10 mM
14	CaCL2	natural abundance		5 mM
15	NaCL	natural abundance		100 mM
16	Proteinase Inhibitors	natural abundance		1 na
17	MES pH 6.5	natural abundance		20 mM
18	D2O	natural abundance		10 %
19	DSS	natural abundance		50 uM
20	H2O	natural abundance		90 %

LACS Plot; CA

Referencing offset: 0.09 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.09 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.56 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LR8, Strand ID: A Detail

Release date

2012-04-29

Related entities 1. HR8150A, : 1 : 2 : 22 entities Detail

Interaction partners 1. HR8150A, : 13 interactors Detail

More details for 13 interactors identified by 10 citations

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

2 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

3 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

4 3D HN(CA)CO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

5 (4,3)D GFT-HNCACBCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

6 (4,3)D GFT-CBCACA(CO)NHN

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

7 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

8 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

9 3D H(CCO)NH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

10 3D HCCH-COSY-ali

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

11 3D HCCH-COSY-aro

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

12 2D 1H-15N HSQC (Wide range)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

13 1D Proton

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

14 3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

15 2D 1H-13C(CT-27ms) HSQC aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

16 2D 1H-13C(CT-16ms) HSQC aromatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

17 2D 1H-13C HSQC aromatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.75 mM HR8150A.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	HR8150A.006	[U-100% 13C; U-100% 15N]		0.75 mM
2	NaN3	natural abundance		0.02 %
3	DTT	natural abundance		10 mM
4	CaCL2	natural abundance		5 mM
5	NaCL	natural abundance		100 mM
6	Proteinase Inhibitors	natural abundance		1 na
7	MES pH 6.5	natural abundance		20 mM
8	D2O	natural abundance		10 %
9	DSS	natural abundance		50 uM
10	H2O	natural abundance		90 %

18 2D 1H-13C(CT-28ms) HSQC aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.17 mM HR8150A.008, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
11	HR8150A.006	[U-5% 13C; U-100% 15N]		0.17 mM
12	NaN3	natural abundance		0.02 %
13	DTT	natural abundance		10 mM
14	CaCL2	natural abundance		5 mM
15	NaCL	natural abundance		100 mM
16	Proteinase Inhibitors	natural abundance		1 na
17	MES pH 6.5	natural abundance		20 mM
18	D2O	natural abundance		10 %
19	DSS	natural abundance		50 uM
20	H2O	natural abundance		90 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18352_2lr8.nef
Input source #2: Coordindates	2lr8.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
SHMKNVIKKKGEIIILWTRNDDRVILLECQKRGPSSKTFAYLAAKLDKNPNQVSERFQQLMKLFEKSKCR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SHMKNVIKKKGEIIILWTRNDDRVILLECQKRGPSSKTFAYLAAKLDKNPNQVSERFQQLMKLFEKSKCR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	70	0	0	100.0

Content subtype: combined_18352_2lr8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	811		94.3 (chain: A, length: 70)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	1253 (1)	noe	92.9 (chain: A, length: 70)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	64 (64)	.	54.3 (chain: A, length: 70)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 94.3%
- Total number of assignments
  - ¹H chemical shifts: 433
  - ¹³C chemical shifts: 308
  - ¹⁵N chemical shifts: 70
- 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_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 92.9%
- Total number of restraints: 1250
- Weight of restraints: 1.0 (1250)
- Potential type of restraints: square-well-parabolic (1250)
- Range of distance target values: 1.39, 3.15 (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: 70, Sequence coverage: 54.3%
- Total number of restraints: 64
- Total number of restraints per polymer type: 64
- Weight of restraints: 1.0 (64)
- Potential type of restraints: square-well-parabolic (64)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), Protein NMR, Structural Genomics, Target HR8150A