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Found 1 Document (3.347 seconds)

BMRB: 18166

2LNI

Solution NMR Structure of Stress-induced-phosphoprotein 1 STI1 from Homo sapiens, Northeast Structural Genomics Consortium Target HR4403E

Authors

Tang, Y., Liu, G., Hamilton, K., Ciccosanti, C., Shastry, R., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T.

Assembly

HR4403E

Entity

1. HR4403E (polymer, Thiol state: all free), 133 monomers, 15338.43 Da Detail

MGHHHHHHSH MNPDLALMVK NKGNECFQKG DYPQAMKHYT EAIKRNPKDA KLYSNRAACY TKLLEFQLAL KDCEECIQLE PTFIKGYTRK AAALEAMKDY TKAMDVYQKA LDLDSSCKEA ADGYQRCMMA QYN

Formula weight

15338.43 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 94.6 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.6 % (1486 of 1570)	95.0 % (783 of 824)	93.0 % (562 of 604)	99.3 % (141 of 142)
Backbone	96.7 % (764 of 790)	96.3 % (257 of 267)	96.2 % (379 of 394)	99.2 % (128 of 129)
Sidechain	93.2 % (846 of 908)	94.4 % (526 of 557)	90.8 % (307 of 338)	100.0 % (13 of 13)
Aromatic	71.6 % (96 of 134)	77.6 % (52 of 67)	65.7 % (44 of 67)
Methyl	99.1 % (105 of 106)	98.1 % (52 of 53)	100.0 % (53 of 53)

1. HR4403E

MGHHHHHHSH MNPDLALMVK NKGNECFQKG DYPQAMKHYT EAIKRNPKDA KLYSNRAACY TKLLEFQLAL KDCEECIQLE PTFIKGYTRK AAALEAMKDY TKAMDVYQKA LDLDSSCKEA ADGYQRCMMA QYN

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5

#	Name	Isotope labeling	Concentration
4	HR4403E	[U-5% 13C; U-100% 15N]	0.763 mM
5	H2O	natural abundance	95 %
6	D2O	natural abundance	5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 0.4 mM [U-100% 13C; U-100% 15N] HR4403E, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	HR4403E	[U-100% 13C; U-100% 15N]		0.4 mM
8	D2O	natural abundance		100 %

LACS Plot; CA

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

Referencing offset: 0.42 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: 0.42 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: -0.03 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2012-02-16

Related entities 1. HR4403E, : 1 : 277 entities Detail

Interaction partners 1. HR4403E, : 111 interactors Detail

More details for 111 interactors identified by 31 citations

Experiments performed 11 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 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 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 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

3 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

5 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 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 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 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 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

8 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5

#	Name	Isotope labeling	Concentration
4	HR4403E	[U-5% 13C; U-100% 15N]	0.763 mM
5	H2O	natural abundance	95 %
6	D2O	natural abundance	5 %

9 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 0.4 mM [U-100% 13C; U-100% 15N] HR4403E, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	HR4403E	[U-100% 13C; U-100% 15N]		0.4 mM
8	D2O	natural abundance		100 %

10 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

11 3D HCCH-COSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 0.807 mM [U-100% 13C; U-100% 15N] HR4403E, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	HR4403E	[U-100% 13C; U-100% 15N]	0.807 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18166_2lni.nef
Input source #2: Coordindates	2lni.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
MGHHHHHHSHMNPDLALMVKNKGNECFQKGDYPQAMKHYTEAIKRNPKDAKLYSNRAACYTKLLEFQLALKDCEECIQLEPTFIKGYTRKAAALEAMKDY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGHHHHHHSHMNPDLALMVKNKGNECFQKGDYPQAMKHYTEAIKRNPKDAKLYSNRAACYTKLLEFQLALKDCEECIQLEPTFIKGYTRKAAALEAMKDY

-------110-------120-------130---
TKAMDVYQKALDLDSSCKEAADGYQRCMMAQYN
|||||||||||||||||||||||||||||||||
TKAMDVYQKALDLDSSCKEAADGYQRCMMAQYN

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	133	0	0	100.0

Content subtype: combined_18166_2lni.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1492		100.0 (chain: A, length: 133)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3444 (1)	noe	99.2 (chain: A, length: 133)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	76 (1)	hbond	43.6 (chain: A, length: 133)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	202 (202)	.	87.2 (chain: A, length: 133)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	61 (61)	.	45.9 (chain: A, length: 133)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 133, Sequence coverage: 100.0%
- Total number of assignments
  - ¹³C chemical shifts: 560
  - ¹H chemical shifts: 791
  - ¹⁵N chemical shifts: 141
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	604	560	92.7
¹H chemical shifts	824	791	96.0
¹⁵N chemical shifts	146	141	96.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	266	256	96.2
¹H chemical shifts	267	265	99.3
¹⁵N chemical shifts	129	128	99.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	338	304	89.9
¹H chemical shifts	557	526	94.4
¹⁵N chemical shifts	17	13	76.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	61	59	96.7
¹H chemical shifts	61	59	96.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	67	42	62.7
¹H chemical shifts	67	48	71.6

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 133, Sequence coverage: 99.2%
- Total number of restraints: 3439
- Weight of restraints: 1.0 (3439)
- Potential type of restraints: square-well-parabolic (3439)
- Range of distance target values: 2.1, 4.48 (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: 133, Sequence coverage: 43.6%
  - Total number of restraints: 76
  - Weight of restraints: 1.0 (76)
  - Potential type of restraints: square-well-parabolic (76)
  - Range of distance target values: 1.0, 1.5 (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: 133, Sequence coverage: 87.2%
- Total number of restraints: 202
- Total number of restraints per polymer type: 202
- Weight of restraints: 1.0 (202)
- Potential type of restraints: square-well-parabolic (202)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 133, Sequence coverage: 45.9%
- Total number of restraints: 61
- Potential type of restraints: undefined (61)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), Protein NMR, Protein Structure Initiative, PSI-2, Structural Genomics, Target HR4403E

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Found 1 Document (3.347 seconds)

BMRB: 18166

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. HR4403E, : 1 : 277 entities Detail

Interaction partners 1. HR4403E, : 111 interactors Detail

Experiments performed 11 experiments Detail

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NMR combined restraints 6 contents Detail