BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	34.4 % (330 of 958)	19.0 % (94 of 494)	43.4 % (162 of 373)	81.3 % (74 of 91)
Backbone	61.9 % (313 of 506)	46.8 % (81 of 173)	63.2 % (158 of 250)	89.2 % (74 of 83)
Sidechain	17.1 % (91 of 532)	4.0 % (13 of 321)	38.4 % (78 of 203)	0.0 % (0 of 8)
Aromatic	0.0 % (0 of 34)	0.0 % (0 of 17)	0.0 % (0 of 17)
Methyl	14.9 % (17 of 114)	5.3 % (3 of 57)	24.6 % (14 of 57)

1. entity 1

MTVKQTVEIT NKLGMHARPA MKLFELMQGF DAEVLLRNDE GTEAEANSVI ALLMLDSAKG RQIEVEATGP QEEEALAAVI ALFNS

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 1 mM [U-13C; U-15N] NPr, 25 mM Tris, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	NPr	[U-13C; U-15N]		1 mM
2	Tris	natural abundance		25 mM

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
3	EDTA	natural abundance	0.5 mM
4	NPr	[U-13C; U-15N; U-2H]	0.6 mM
5	TRIS	natural abundance	10 mM
6	sodium chloride	natural abundance	100 mM

Sample #3

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
7	EDTA	natural abundance	0.5 mM
8	NPr	[U-13C; U-15N; U-2H]	0.6 mM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

Sample #4

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
11	EDTA	natural abundance	0.5 mM
12	NPr	[U-15N; U-2H]	0.6 mM
13	TRIS	natural abundance	10 mM
14	sodium chloride	natural abundance	100 mM

Sample #5

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
15	EDTA	natural abundance	0.5 mM
16	NPr	[U-15N; U-2H]	0.6 mM
17	TRIS	natural abundance	10 mM
18	sodium chloride	natural abundance	100 mM

LACS Plot; CA

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

Referencing offset: 0.48 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.48 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5T1N, Strand ID: A Detail

Release date

2016-11-13

Citation

Structure of the NPr:EIN^Ntr Complex: Mechanism for Specificity in Paralogous Phosphotransferase Systems
Strickland, M., Stanley, A.M., Wang, G., Botos, I., Schwieters, C.D., Buchanan, S.K., Peterkofsky, A., Tjandra, N.
Structure (2016), 24, 2127-2137, PubMed 27839951 , DOI 10.1016/j.str.2016.10.007 , Abstract

Related entities 1. Phosphocarrier protein NPr (E.C.2.7.11.-), : 1 : 4 : 117 entities Detail

Experiments performed 9 experiments Detail

1 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7, Details 1 mM [U-13C; U-15N] NPr, 25 mM Tris, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	NPr	[U-13C; U-15N]		1 mM
2	Tris	natural abundance		25 mM

2 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7, Details 1 mM [U-13C; U-15N] NPr, 25 mM Tris, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	NPr	[U-13C; U-15N]		1 mM
2	Tris	natural abundance		25 mM

3 4D HNHC NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7, Details 1 mM [U-13C; U-15N] NPr, 25 mM Tris, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	NPr	[U-13C; U-15N]		1 mM
2	Tris	natural abundance		25 mM

4 3D HNCACB

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7, Details 0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
7	EDTA	natural abundance	0.5 mM
8	NPr	[U-13C; U-15N; U-2H]	0.6 mM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

5 2D IPAP

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
7	EDTA	natural abundance	0.5 mM
8	NPr	[U-13C; U-15N; U-2H]	0.6 mM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

6 2D IPAP

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
3	EDTA	natural abundance	0.5 mM
4	NPr	[U-13C; U-15N; U-2H]	0.6 mM
5	TRIS	natural abundance	10 mM
6	sodium chloride	natural abundance	100 mM

7 3D HNCACB

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
7	EDTA	natural abundance	0.5 mM
8	NPr	[U-13C; U-15N; U-2H]	0.6 mM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

8 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
15	EDTA	natural abundance	0.5 mM
16	NPr	[U-15N; U-2H]	0.6 mM
17	TRIS	natural abundance	10 mM
18	sodium chloride	natural abundance	100 mM

9 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
11	EDTA	natural abundance	0.5 mM
12	NPr	[U-15N; U-2H]	0.6 mM
13	TRIS	natural abundance	10 mM
14	sodium chloride	natural abundance	100 mM

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_30158_5t1n.nef
Input source #2: Coordindates	5t1n.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-----
MTVKQTVEITNKLGMHARPAMKLFELMQGFDAEVLLRNDEGTEAEANSVIALLMLDSAKGRQIEVEATGPQEEEALAAVIALFNS
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MTVKQTVEITNKLGMHARPAMKLFELMQGFDAEVLLRNDEGTEAEANSVIALLMLDSAKGRQIEVEATGPQEEEALAAVIALFNS

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	85	0	0	100.0

Content subtype: combined_30158_5t1n.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	300		92.9 (chain: A, length: 85)
1	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	1063 (1)	noe	96.5 (chain: A, length: 85)
2	Distance restraints	CNS/XPLOR_distance_constraints_8	OK	481 (1)	noe	81.2 (chain: A, length: 85)
3	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	75 (1)	hbond	61.2 (chain: A, length: 85)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	136 (136)	.	91.8 (chain: A, length: 85)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_7	OK	57 (57)	.	67.1 (chain: A, length: 85)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 92.9%
- Total number of assignments
  - ¹³C chemical shifts: 152
  - ¹H chemical shifts: 74
  - ¹⁵N chemical shifts: 74
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- 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	373	152	40.8
¹H chemical shifts	494	74	15.0
¹⁵N chemical shifts	94	74	78.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	170	78	45.9
¹H chemical shifts	173	74	42.8
¹⁵N chemical shifts	83	74	89.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	203	74	36.5
¹H chemical shifts	321	0	0.0
¹⁵N chemical shifts	11	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	62	12	19.4
¹H chemical shifts	62	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	17	0	0.0
¹H chemical shifts	17	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_5
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 96.5%
- Total number of restraints: 1008
- Weight of restraints: 1.0 (1008)
- Potential type of restraints: square-well-parabolic (1008)
- Range of distance target values: 2.35, 4.8 (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_8
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 81.2%
  - Total number of restraints: 456
  - Weight of restraints: 1.0 (456)
  - Potential type of restraints: square-well-parabolic (456)
  - Range of distance target values: 2.25, 4.5 (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_2
    - Status: OK
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 61.2%
    - Total number of restraints: 75
    - Weight of restraints: 1.0 (75)
    - Potential type of restraints: square-well-parabolic (75)
    - Range of distance target values: 2.0, 3.0 (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: 85, Sequence coverage: 91.8%
- Total number of restraints: 136
- Total number of restraints per polymer type: 136
- Weight of restraints: 1.0 (136)
- Potential type of restraints: square-well-parabolic (136)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_7

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 67.1%

--------10--------20--------30--------40--------50--------60--------70--------80-----
MTVKQTVEITNKLGMHARPAMKLFELMQGFDAEVLLRNDEGTEAEANSVIALLMLDSAKGRQIEVEATGPQEEEALAAVIALFNS
  ||||||||  |      || ||||||  | || |||| | ||||   || |   |  |||||||||| |||||||||||||| 
..VKQTVEIT..L......AM.LFELMQ..D.EV.LRND.G.EAEA...IA.L...S..GRQIEVEATG.QEEEALAAVIALFN 
--------10--------20--------30--------40--------50--------60--------70--------80----

Total number of restraints: 57
Potential type of restraints: undefined (57)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords HPr-like, PTSNtr, TRANSFERASE, bacterial, phosphotransfer

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Found 1 Document (0.682 seconds)

BMRB: 30158

Sample #1

Sample #2

Sample #3

Sample #4

Sample #5

Chemical shift reference

Chemical shift reference

Related entities 1. Phosphocarrier protein NPr (E.C.2.7.11.-), : 1 : 4 : 117 entities Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 7 contents Detail