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Found 1 Document (0.637 seconds)

BMRB: 16805

2KW2

Solution NMR of the specialized acyl carrier protein (RPA2022) from Rhodopseudomonas palustris, Northeast Structural Genomics Consortium Target RpR324

Authors

Rossi, P., Lee, H., Valafar, H., Lemak, A., Wang, H.B., Ciccosanti, C., Mao, L.B., Rost, B.B., Acton, T., Xiao, R.B., Everett, J., Montelione, G.

Assembly

RpR324

Entity

1. RpR324 (polymer, Thiol state: all free), 101 monomers, 11293.58 Da Detail

MTSTFDRVAT IIAETCDIPR ETITPESHAI DDLGIDSLDF LDIAFAIDKA FGIKLPLEKW TQEVNDGKAT TEQYFVLKNL AARIDELVAA KGALEHHHHH H

Formula weight

11293.58 Da

Source organism

Rhodopseudomonas palustris

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 93.1 %, Completeness: 90.0 %, Completeness (bb): 90.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.0 % (1039 of 1155)	89.1 % (525 of 589)	90.7 % (420 of 463)	91.3 % (94 of 103)
Backbone	90.8 % (545 of 600)	89.7 % (182 of 203)	91.6 % (274 of 299)	90.8 % (89 of 98)
Sidechain	89.4 % (583 of 652)	88.9 % (343 of 386)	90.0 % (235 of 261)	100.0 % (5 of 5)
Aromatic	65.3 % (64 of 98)	65.3 % (32 of 49)	64.6 % (31 of 48)	100.0 % (1 of 1)
Methyl	98.5 % (132 of 134)	97.0 % (65 of 67)	100.0 % (67 of 67)

1. RpR324

MTSTFDRVAT IIAETCDIPR ETITPESHAI DDLGIDSLDF LDIAFAIDKA FGIKLPLEKW TQEVNDGKAT TEQYFVLKNL AARIDELVAA KGALEHHHHH H

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

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: -0.18 ppm, Outliers: 1 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: -0.18 ppm, Outliers: 1 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: 0.01 ppm, Outliers: 4 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: -0.73 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KW2, Strand ID: A Detail

Release date

2010-04-27

Related entities 1. RpR324, : 1 : 4 : 18 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

3 3D HNCO

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

6 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

7 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

8 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

9 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

10 3D HCCH-COSY

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

11 3D CCH-TOCSY

Instrument

Bruker Avance - 600 MHz 1.7mm microcryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

12 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

13 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

14 15N T1

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

15 15N T2 CPMG

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details pst id RpR324.008

#	Name	Isotope labeling	Concentration
1	RpR324	[U-100% 13C; U-100% 15N]	1.1 mM
2	sodium chloride	natural abundance	0.2 M
3	DTT	natural abundance	10 mM
4	DSS	natural abundance	5 uM
5	sodium azide	natural abundance	0.02 %
6	MES	natural abundance	20 mM
7	calcium chloride	natural abundance	5 mM
8	H2O	natural abundance	90 %
9	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, RDC restraints	combined_16805_2kw2.nef
Input source #2: Coordindates	2kw2.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
MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH

-
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_16805_2kw2.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1074		93.1 (chain: A, length: 101)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	2165 (1)	noe	92.1 (chain: A, length: 101)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	165 (165)	.	91.1 (chain: A, length: 101)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	122 (122)	.	77.2 (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: 93.1%
- Total number of assignments
  - ¹H chemical shifts: 547
  - ¹³C chemical shifts: 428
  - ¹⁵N chemical shifts: 99
- 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)
20	ARG	HH11	6.796
20	ARG	HH12	6.796
20	ARG	HH21	6.796
20	ARG	HH22	6.796
20	ARG	NH1	71.907
20	ARG	NH2	71.907
28	HIS	ND1	247.118
28	HIS	NE2	165.265

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	589	543	92.2
¹³C chemical shifts	463	428	92.4
¹⁵N chemical shifts	106	95	89.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	203	186	91.6
¹³C chemical shifts	202	187	92.6
¹⁵N chemical shifts	98	87	88.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	386	357	92.5
¹³C chemical shifts	261	241	92.3
¹⁵N chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	68	100.0
¹³C chemical shifts	68	68	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	37	75.5
¹³C chemical shifts	48	36	75.0
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 92.1%
- Total number of restraints: 2165
- Weight of restraints: 1.0 (2165)
- Potential type of restraints: square-well-parabolic (2165)
- Range of distance target values: 2.39, 4.07 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 91.1%
- Total number of restraints: 165
- Total number of restraints per polymer type: 165
- Weight of restraints: 1.0 (165)
- Potential type of restraints: square-well-parabolic (165)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 77.2%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH
  |||||||||||||||     |  ||||      ||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||      
..STFDRVATIIAETCD.....I..ESHA......DSL.FLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGAL      
--------10--------20--------30--------40--------50--------60--------70--------80--------90----      

-
H

Total number of restraints: 122
Potential type of restraints: undefined (122)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), PSI-2, Protein NMR, Protein Structure Initiative, Structural Genomics, Target RpR324

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Found 1 Document (0.637 seconds)

BMRB: 16805

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. RpR324, : 1 : 4 : 18 entities Detail

Experiments performed 15 experiments Detail

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NMR combined restraints 5 contents Detail