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BMRB: 18298

2LQ8

Domain interaction in Thermotoga maritima NusG

Authors

Droegemueller, J., Stegmann, C., Burmann, B., Roesch, P., Wahl, M.C., Schweimer, K.

Assembly

NusG

Entity

1. NusG (polymer, Thiol state: not present), 177 monomers, 20147.39 Da Detail

GAMKKKWYIV LTMSGYEEKV KENIEKKVEA TGIKNLVGRI VIPIRGGQRR KSEKLFPGYV FVEMIMNDEA YNFVRSVPYV MGFVSSGGQP VPVKDREMRP ILRLAGLEEY EEKKKPVKVE LGFKVGDMVK IISGPFEDFA GVIKEIDPER QELKVNVTIF GRETPVVLHV SEVEKIE

Formula weight

20147.39 Da

Source organism

Thermotoga maritima

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.9 %, Completeness: 80.9 %, Completeness (bb): 80.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.9 % (1748 of 2161)	88.3 % (1006 of 1139)	69.6 % (589 of 846)	86.9 % (153 of 176)
Backbone	80.3 % (837 of 1042)	91.7 % (330 of 360)	68.9 % (355 of 515)	91.0 % (152 of 167)
Sidechain	83.1 % (1064 of 1280)	86.8 % (676 of 779)	78.7 % (387 of 492)	11.1 % (1 of 9)
Aromatic	45.1 % (65 of 144)	84.7 % (61 of 72)	4.2 % (3 of 71)	100.0 % (1 of 1)
Methyl	96.1 % (198 of 206)	98.1 % (101 of 103)	94.2 % (97 of 103)

1. entity

GAMKKKWYIV LTMSGYEEKV KENIEKKVEA TGIKNLVGRI VIPIRGGQRR KSEKLFPGYV FVEMIMNDEA YNFVRSVPYV MGFVSSGGQP VPVKDREMRP ILRLAGLEEY EEKKKPVKVE LGFKVGDMVK IISGPFEDFA GVIKEIDPER QELKVNVTIF GRETPVVLHV SEVEKIE

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.33 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.33 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: -0.03 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LQ8, Strand ID: A Detail

Release date

2013-01-21

Citation

An autoinhibited state in the structure of Thermotoga maritima NusG
Drogemuller, J., Stegmann, C.M., Mandal, A., Steiner, T., Burmann, B.M., Gottesman, M.E., Wohrl, B.M., Rosch, P., Wahl, M.C., Schweimer, K.
Structure (2013), 21, 365-375, PubMed 23415559 , DOI 10.1016/j.str.2012.12.015 , Abstract

Related entities 1. NusG, : 1 : 116 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

4 3D HNCA

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

5 3D HNCACB

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

6 3D C(CO)NH

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

7 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

10 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

11 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	NusG	[U-95% 13C; U-95% 15N]		0.4 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18298_2lq8.nef
Input source #2: Coordindates	2lq8.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
GAMKKKWYIVLTMSGYEEKVKENIEKKVEATGIKNLVGRIVIPIRGGQRRKSEKLFPGYVFVEMIMNDEAYNFVRSVPYVMGFVSSGGQPVPVKDREMRP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GAMKKKWYIVLTMSGYEEKVKENIEKKVEATGIKNLVGRIVIPIRGGQRRKSEKLFPGYVFVEMIMNDEAYNFVRSVPYVMGFVSSGGQPVPVKDREMRP

-------110-------120-------130-------140-------150-------160-------170-------
ILRLAGLEEYEEKKKPVKVELGFKVGDMVKIISGPFEDFAGVIKEIDPERQELKVNVTIFGRETPVVLHVSEVEKIE
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ILRLAGLEEYEEKKKPVKVELGFKVGDMVKIISGPFEDFAGVIKEIDPERQELKVNVTIFGRETPVVLHVSEVEKIE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	177	0	0	100.0

Content subtype: combined_18298_2lq8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1685		93.8 (chain: A, length: 177)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	2036 (1)	noe	92.7 (chain: A, length: 177)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	146 (1)	hbond	55.9 (chain: A, length: 177)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	302 (302)	.	88.7 (chain: A, length: 177)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	173 (173)	.	63.8 (chain: A, length: 177)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 93.8%
- Total number of assignments
  - ¹H chemical shifts: 989
  - ¹³C chemical shifts: 549
  - ¹⁵N chemical shifts: 147
- 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_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 92.7%
- Total number of restraints: 2036
- Weight of restraints: 1.0 (2036)
- Potential type of restraints: square-well-parabolic (2036)
- Range of distance target values: 1.5, 3.0 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 55.9%
  - Total number of restraints: 146
  - Weight of restraints: 1.0 (146)
  - Potential type of restraints: square-well-parabolic (146)
  - Range of distance target values: 1.15, 1.65 (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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 177, Sequence coverage: 88.7%
- Total number of restraints: 302
- Total number of restraints per polymer type: 302
- Weight of restraints: 1.0 (302)
- Potential type of restraints: square-well-parabolic (302)
- 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: 177, Sequence coverage: 63.8%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
GAMKKKWYIVLTMSGYEEKVKENIEKKVEATGIKNLVGRIVIPIRGGQRRKSEKLFPGYVFVEMIMNDEAYNFVRSVPYVMGFVSSGGQPVPVKDREMRP
     |||||||  ||| | ||||||||||| || |||| |             || |||||||||| | ||||||| |||||     | | ||  ||| 
.....KWYIVLT..GYE.K.KENIEKKVEAT.IK.LVGR.V.............LF.GYVFVEMIMN.E.YNFVRSV.YVMGF.....Q.V.VK..EMR.
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-------130-------140-------150-------160-------170-------
ILRLAGLEEYEEKKKPVKVELGFKVGDMVKIISGPFEDFAGVIKEIDPERQELKVNVTIFGRETPVVLHVSEVEKIE
||||||||    |           |||||||||| |||| ||||||| | ||| |||| ||| | ||||||||||  
ILRLAGLE....K...........VGDMVKIISG.FEDF.GVIKEID.E.QEL.VNVT.FGR.T.VVLHVSEVEK  
-------110-------120-------130-------140-------150-------160-------170-----

Total number of restraints: 173
Potential type of restraints: undefined (173)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords NusG, Thermotoga maritima, transcription