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Found 1 Document (1.996 seconds)

BMRB: 17524

2LAH

Solution NMR Structure of Mitotic checkpoint serine/threonine-protein kinase BUB1 N-terminal domain from Homo sapiens, Northeast Structural Genomics Consortium Target HR5460A

Authors

Liu, G., Xiao, R., Lee, H., Hamilton, K., Acton, T.B., Ciccosanti, C., Everett, J.K., Shastry, R.T., Huang, Y.J., Montelione, G.T.

Assembly

hr55460a

Entity

1. hr55460a (polymer, Thiol state: all free), 160 monomers, 19182.25 Da Detail

MGHHHHHHSH MDTPENVLQM LEAHMQSYKG NDPLGEWERY IQWVEENFPE NKEYLITLLE HLMKEFLDKK KYHNDPRFIS YCLKFAEYNS DLHQFFEFLY NHGIGTLSSP LYIAWAGHLE AQGELQHASA VLQRGIQNQA EPREFLQQQY RLFQTRLTET

Formula weight

19182.25 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

distance geometry, torsion angle dynamics, simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts, RDCs

Chem. Shift Complete

Sequence coverage: 93.8 %, Completeness: 91.3 %, Completeness (bb): 90.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.3 % (1809 of 1982)	91.6 % (949 of 1036)	91.1 % (700 of 768)	89.9 % (160 of 178)
Backbone	90.6 % (859 of 948)	91.0 % (293 of 322)	90.7 % (428 of 472)	89.6 % (138 of 154)
Sidechain	92.1 % (1092 of 1186)	91.9 % (656 of 714)	92.4 % (414 of 448)	91.7 % (22 of 24)
Aromatic	84.3 % (214 of 254)	85.8 % (109 of 127)	83.1 % (103 of 124)	66.7 % (2 of 3)
Methyl	99.3 % (139 of 140)	98.6 % (69 of 70)	100.0 % (70 of 70)

1. HR5460A

MGHHHHHHSH MDTPENVLQM LEAHMQSYKG NDPLGEWERY IQWVEENFPE NKEYLITLLE HLMKEFLDKK KYHNDPRFIS YCLKFAEYNS DLHQFFEFLY NHGIGTLSSP LYIAWAGHLE AQGELQHASA VLQRGIQNQA EPREFLQQQY RLFQTRLTET

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	HR5460A	[U-100% 13C; U-100% 15N]	1.164 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 10mM Tris-HCl pH 7.5

#	Name	Isotope labeling	Concentration
4	HR5460A	[U-10% 13C; U-100% 15N]	1.033 mM
5	H2O	natural abundance	95 %
6	D2O	natural abundance	95 %
7	NaCl	natural abundance	100 mM
8	NaN3	natural abundance	0.02 %
9	DTT	natural abundance	4 mM
10	Tris-HCl	natural abundance	10 mM

LACS Plot; CA

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

Referencing offset: 0.36 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: 0.36 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.0 ppm, Outliers: 4 Detail

Protein Blocks Logo

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

RDC

84 RDC values in 1 lists
Field strength (¹H) 599.520 MHz, Pressure 1 atm, Temperature 298 K, pH 7.5 Detail

Release date

2011-05-08

Related entities 1. hr55460a, : 1 : 3 : 41 entities Detail

Interaction partners 1. hr55460a, : 77 interactors Detail

More details for 77 interactors identified by 16 citations

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	HR5460A	[U-100% 13C; U-100% 15N]	1.164 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 10mM Tris-HCl pH 7.5

#	Name	Isotope labeling	Concentration
4	HR5460A	[U-10% 13C; U-100% 15N]	1.033 mM
5	H2O	natural abundance	95 %
6	D2O	natural abundance	95 %
7	NaCl	natural abundance	100 mM
8	NaN3	natural abundance	0.02 %
9	DTT	natural abundance	4 mM
10	Tris-HCl	natural abundance	10 mM

3 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	HR5460A	[U-100% 13C; U-100% 15N]	1.164 mM
2	H2O	natural abundance	95 %
3	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 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	HR5460A	[U-100% 13C; U-100% 15N]	1.164 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

5 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	HR5460A	[U-100% 13C; U-100% 15N]	1.164 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

6 3D 1H-13C arom NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	HR5460A	[U-100% 13C; U-100% 15N]	1.164 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

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

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	HR5460A	[U-100% 13C; U-100% 15N]	1.164 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

8 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 10mM Tris-HCl pH 7.5

#	Name	Isotope labeling	Concentration
4	HR5460A	[U-10% 13C; U-100% 15N]	1.033 mM
5	H2O	natural abundance	95 %
6	D2O	natural abundance	95 %
7	NaCl	natural abundance	100 mM
8	NaN3	natural abundance	0.02 %
9	DTT	natural abundance	4 mM
10	Tris-HCl	natural abundance	10 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17524_2lah.nef
Input source #2: Coordindates	2lah.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
MGHHHHHHSHMDTPENVLQMLEAHMQSYKGNDPLGEWERYIQWVEENFPENKEYLITLLEHLMKEFLDKKKYHNDPRFISYCLKFAEYNSDLHQFFEFLY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGHHHHHHSHMDTPENVLQMLEAHMQSYKGNDPLGEWERYIQWVEENFPENKEYLITLLEHLMKEFLDKKKYHNDPRFISYCLKFAEYNSDLHQFFEFLY

-------110-------120-------130-------140-------150-------160
NHGIGTLSSPLYIAWAGHLEAQGELQHASAVLQRGIQNQAEPREFLQQQYRLFQTRLTET
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NHGIGTLSSPLYIAWAGHLEAQGELQHASAVLQRGIQNQAEPREFLQQQYRLFQTRLTET

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	160	0	0	100.0

Content subtype: combined_17524_2lah.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1806		93.1 (chain: A, length: 160)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	5472 (1)	noe	93.1 (chain: A, length: 160)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	82 (1)	hbond	42.5 (chain: A, length: 160)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	220 (220)	.	79.4 (chain: A, length: 160)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 160, Sequence coverage: 93.1%
- Total number of assignments
  - ¹H chemical shifts: 955
  - ¹³C chemical shifts: 695
  - ¹⁵N chemical shifts: 156
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
82	CYS	HG	1.43
108	SER	HG	5.905

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1036	953	92.0
¹³C chemical shifts	768	695	90.5
¹⁵N chemical shifts	184	156	84.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	322	294	91.3
¹³C chemical shifts	320	282	88.1
¹⁵N chemical shifts	154	134	87.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	714	659	92.3
¹³C chemical shifts	448	413	92.2
¹⁵N chemical shifts	30	22	73.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	75	73	97.3
¹³C chemical shifts	75	73	97.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	127	107	84.3
¹³C chemical shifts	124	103	83.1
¹⁵N chemical shifts	3	2	66.7

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 160, Sequence coverage: 93.1%
- Total number of restraints: 5468
- Weight of restraints: 1.0 (5468)
- Potential type of restraints: square-well-parabolic (5468)
- Range of distance target values: 2.12, 4.46 (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_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 160, Sequence coverage: 42.5%
  - Total number of restraints: 82
  - Weight of restraints: 1.0 (82)
  - Potential type of restraints: square-well-parabolic (82)
  - Range of distance target values: 1.94, 2.92 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 160, Sequence coverage: 79.4%
- Total number of restraints: 220
- Total number of restraints per polymer type: 220
- Weight of restraints: 1.0 (220)
- Potential type of restraints: square-well-parabolic (220)
- 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-2, Structural Genomics, Target HR5460A

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Found 1 Document (1.996 seconds)

BMRB: 17524

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. hr55460a, : 1 : 3 : 41 entities Detail

Interaction partners 1. hr55460a, : 77 interactors Detail

Experiments performed 8 experiments Detail

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NMR combined restraints 5 contents Detail