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BMRB: 25611

2N2T

Solution NMR Structure of DE NOVO DESIGNED PROTEIN (FDA_60), Northeast Structural Genomics Consortium (NESG) Target OR303

Authors

Liu, G., Lin, Y., Koga, N., Koga, R., Xiao, R., Janjua, H., Hamilton, K., Acton, T.B., Kornhaber, G., Everett, J.K., Baker, D., Montelione, G.T.

Assembly

OR303

Entity

1. OR303 (polymer, Thiol state: not present), 84 monomers, 10315.24 Da Detail

MGQWQIKIYS ENEREFRELI ERLEEERPSV QYTETTRNGR RQLTIRSNDK NEVDRILEEV RRKVPNARVR ETETGSLEHH HHHH

Formula weight

10315.24 Da

Exptl. method

Refine. method

distance geometry, simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.8 %, Completeness: 95.1 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.1 % (973 of 1023)	95.1 % (519 of 546)	95.3 % (367 of 385)	94.6 % (87 of 92)
Backbone	95.8 % (479 of 500)	95.3 % (161 of 169)	96.8 % (241 of 249)	93.9 % (77 of 82)
Sidechain	95.0 % (574 of 604)	95.0 % (358 of 377)	94.9 % (206 of 217)	100.0 % (10 of 10)
Aromatic	75.8 % (47 of 62)	77.4 % (24 of 31)	73.3 % (22 of 30)	100.0 % (1 of 1)
Methyl	100.0 % (74 of 74)	100.0 % (37 of 37)	100.0 % (37 of 37)

1. OR303

MGQWQIKIYS ENEREFRELI ERLEEERPSV QYTETTRNGR RQLTIRSNDK NEVDRILEEV RRKVPNARVR ETETGSLEHH HHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5, Details 0.87 mM OR303.005, 90% H2O/10% D2O, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	OR303.005	[U-100% 13C; U-100% 15N]		0.87 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: 0.11 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.11 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.08 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.25 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N2T, Strand ID: A Detail

Release date

2015-09-13

Related entities 1. OR303, : 7 entities Detail

Experiments performed 7 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 K, pH 4.5, Details 0.87 mM OR303.005, 90% H2O/10% D2O, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	OR303.005	[U-100% 13C; U-100% 15N]		0.87 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5, Details 0.87 mM OR303.005, 90% H2O/10% D2O, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	OR303.005	[U-100% 13C; U-100% 15N]		0.87 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

3 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5, Details 0.87 mM OR303.005, 90% H2O/10% D2O, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	OR303.005	[U-100% 13C; U-100% 15N]		0.87 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5, Details 0.87 mM OR303.005, 90% H2O/10% D2O, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	OR303.005	[U-100% 13C; U-100% 15N]		0.87 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

5 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5, Details 0.87 mM OR303.005, 90% H2O/10% D2O, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	OR303.005	[U-100% 13C; U-100% 15N]		0.87 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

6 3D 1H-13C arom NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5, Details 0.87 mM OR303.005, 90% H2O/10% D2O, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	OR303.005	[U-100% 13C; U-100% 15N]		0.87 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

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

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5, Details 0.87 mM OR303.005, 90% H2O/10% D2O, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	OR303.005	[U-100% 13C; U-100% 15N]		0.87 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25611_2n2t.nef
Input source #2: Coordindates	2n2t.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----
MGQWQIKIYSENEREFRELIERLEEERPSVQYTETTRNGRRQLTIRSNDKNEVDRILEEVRRKVPNARVRETETGSLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGQWQIKIYSENEREFRELIERLEEERPSVQYTETTRNGRRQLTIRSNDKNEVDRILEEVRRKVPNARVRETETGSLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	84	0	0	100.0

Content subtype: combined_25611_2n2t.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	987		98.8 (chain: A, length: 84)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	2736 (1)	noe	98.8 (chain: A, length: 84)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	26 (1)	hbond	27.4 (chain: A, length: 84)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	124 (124)	.	84.5 (chain: A, length: 84)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 84, Sequence coverage: 98.8%
- Total number of assignments
  - ¹H chemical shifts: 525
  - ¹³C chemical shifts: 366
  - ¹⁵N chemical shifts: 96
- 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_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 84, Sequence coverage: 98.8%
- Total number of restraints: 2731
- Weight of restraints: 1.0 (2731)
- Potential type of restraints: square-well-parabolic (2731)
- Range of distance target values: 2.21, 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
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 84, Sequence coverage: 27.4%
  - Total number of restraints: 26
  - Weight of restraints: 1.0 (26)
  - Potential type of restraints: square-well-parabolic (26)
  - Range of distance target values: 1.99, 2.99 (Å)
  - Histogram of 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: 84, Sequence coverage: 84.5%
- Total number of restraints: 124
- Total number of restraints per polymer type: 124
- Weight of restraints: 1.0 (124)
- Potential type of restraints: square-well-parabolic (124)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), PSI-Biology, Protein NMR, Protein Structure Initiative, Structural Genomics, Target OR303