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Found 1 Document (0.68 seconds)

BMRB: 18429

2LSE

Solution NMR Structure of De Novo Designed Four Helix Bundle Protein, Northeast Structural Genomics Consortium (NESG) Target OR188

Authors

Sathyamoorthy, B., Pulavarti, S., Murphy, G., Mills, J.L., Eletski, A., Der, B.S., Machius, M.C., Kuhlman, B., Montelione, G.T., Szyperski, T.

Assembly

OR188

Entity

1. OR188 (polymer), 101 monomers, 11903.36 Da Detail

MQEERKKLLE KLEKILDEVT DGAPDEARER IEKLAKDVKD ELEEGDAKNM IEKFRDEMEQ MYKDAPNAVM EQLLEEIEKL LKKAGSLVPR GSYLEHHHHH H

Formula weight

11903.36 Da

Exptl. method

solution NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.0 %, Completeness: 92.1 %, Completeness (bb): 93.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.1 % (1126 of 1222)	90.9 % (592 of 651)	93.6 % (438 of 468)	93.2 % (96 of 103)
Backbone	93.7 % (562 of 600)	90.6 % (184 of 203)	96.0 % (287 of 299)	92.9 % (91 of 98)
Sidechain	91.0 % (654 of 719)	91.1 % (408 of 448)	90.6 % (241 of 266)	100.0 % (5 of 5)
Aromatic	40.0 % (20 of 50)	52.0 % (13 of 25)	28.0 % (7 of 25)
Methyl	97.9 % (94 of 96)	95.8 % (46 of 48)	100.0 % (48 of 48)

1. OR188

MQEERKKLLE KLEKILDEVT DGAPDEARER IEKLAKDVKD ELEEGDAKNM IEKFRDEMEQ MYKDAPNAVM EQLLEEIEKL LKKAGSLVPR GSYLEHHHHH H

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1.3 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	OR188.001	[U-10% 13C; U-100% 15N]	1.3 mg/mL
7	phosphate	natural abundance	100 mM
8	NaCl	natural abundance	100 mM
9	H2O	natural abundance	90 %
10	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.03 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.03 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: 0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.28 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2012-08-29

Related entities 1. OR188, : 1 : 9 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

2 3D HN(CA)CO

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

3 3D HNCO

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

4 (4,3)D GFT CABCA(CO)NH

Instrument

Varian INOVA - 600 MHz 600MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

5 (4,3)D GFT HNCACAB

Instrument

Varian INOVA - 600 MHz 600MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

6 (4,3)D GFT HABCAB(CO)NH

Instrument

Varian INOVA - 600 MHz 600MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

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

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

8 2D 1H-13C HSQC aliphatic CT

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

9 2D 1H-13C HSQC aromatic CT

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

10 (4,3)D GFT HCCH-COSY aliphatic SP1/SP2/CP

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

11 3D HCCH TOCSY

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

12 3D C(CO)NH

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

13 3D H(CCO)NH

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

14 (4,3)D GFT HCCH-COSY aromatic SP1/SP2/CP

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 23.8 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR188.001	[U-100% 13C; U-100% 15N]	23.8 mg/mL
2	phosphate	natural abundance	100 mM
3	NaCl	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

15 2D 1H-13C HSQC aliphatic 28ms CT

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1.3 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	OR188.001	[U-10% 13C; U-100% 15N]	1.3 mg/mL
7	phosphate	natural abundance	100 mM
8	NaCl	natural abundance	100 mM
9	H2O	natural abundance	90 %
10	D2O	natural abundance	10 %

16 2D 1H-13C HSQC aliphatic 42ms CT

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1.3 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	OR188.001	[U-10% 13C; U-100% 15N]	1.3 mg/mL
7	phosphate	natural abundance	100 mM
8	NaCl	natural abundance	100 mM
9	H2O	natural abundance	90 %
10	D2O	natural abundance	10 %

17 2D 1H-13C HSQC aliphatic 56ms CT

Instrument

Varian INOVA - 750 MHz 750MHz Inova Cold Probe at Statler, UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1.3 mg/mL OR188.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	OR188.001	[U-10% 13C; U-100% 15N]	1.3 mg/mL
7	phosphate	natural abundance	100 mM
8	NaCl	natural abundance	100 mM
9	H2O	natural abundance	90 %
10	D2O	natural abundance	10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18429_2lse.nef
Input source #2: Coordindates	2lse.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
MQEERKKLLEKLEKILDEVTDGAPDEARERIEKLAKDVKDELEEGDAKNMIEKFRDEMEQMYKDAPNAVMEQLLEEIEKLLKKAGSLVPRGSYLEHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQEERKKLLEKLEKILDEVTDGAPDEARERIEKLAKDVKDELEEGDAKNMIEKFRDEMEQMYKDAPNAVMEQLLEEIEKLLKKAGSLVPRGSYLEHHHHH

-
H
|
H

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	101	0	0	100.0

Content subtype: combined_18429_2lse.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1141		96.0 (chain: A, length: 101)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	2462 (1)	noe	94.1 (chain: A, length: 101)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	126 (126)	.	70.3 (chain: A, length: 101)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 96.0%
- Total number of assignments
  - ¹H chemical shifts: 611
  - ¹³C chemical shifts: 435
  - ¹⁵N chemical shifts: 95
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	651	611	93.9
¹³C chemical shifts	468	435	92.9
¹⁵N chemical shifts	108	95	88.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	203	190	93.6
¹³C chemical shifts	202	191	94.6
¹⁵N chemical shifts	98	90	91.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	448	421	94.0
¹³C chemical shifts	266	244	91.7
¹⁵N chemical shifts	10	5	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	53	53	100.0
¹³C chemical shifts	53	53	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	13	52.0
¹³C chemical shifts	25	7	28.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 94.1%
- Total number of restraints: 2458
- Weight of restraints: 1.0 (2458)
- Potential type of restraints: square-well-parabolic (2458)
- Range of distance target values: 1.18, 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: 101, Sequence coverage: 70.3%
- Total number of restraints: 126
- Total number of restraints per polymer type: 126
- Weight of restraints: 1.0 (126)
- Potential type of restraints: square-well-parabolic (126)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), Protein NMR, Protein Structure Initiative, PSI-Biology, Structural Genomics, Target OR188

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Found 1 Document (0.68 seconds)

BMRB: 18429

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. OR188, : 1 : 9 entities Detail

Experiments performed 17 experiments Detail

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NMR combined restraints 4 contents Detail