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BMRB: 19667

2MI6

Solution structure of the carboxyterminal domain of NusG from Mycobacterium tuberculosis

Authors

Strauss, M., Schweimer, K., Roesch, P.

Assembly

carboxyterminal domain of NusG

Entity

1. carboxyterminal domain of NusG (polymer, Thiol state: not present), 62 monomers, 6706.575 Da Detail

GRPVVEVDYE VGESVTVMDG PFATLPATIS EVNAEQQKLK VLVSIFGRET PVELTFGQVS KI

Formula weight

6706.575 Da

Source organism

Mycobacterium tuberculosis

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.4 %, Completeness: 96.3 %, Completeness (bb): 95.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.3 % (679 of 705)	98.3 % (356 of 362)	93.6 % (263 of 281)	96.8 % (60 of 62)
Backbone	95.3 % (347 of 364)	96.8 % (121 of 125)	93.9 % (170 of 181)	96.6 % (56 of 58)
Sidechain	97.7 % (389 of 398)	99.2 % (235 of 237)	95.5 % (150 of 157)	100.0 % (4 of 4)
Aromatic	100.0 % (38 of 38)	100.0 % (19 of 19)	100.0 % (19 of 19)
Methyl	92.0 % (81 of 88)	100.0 % (44 of 44)	84.1 % (37 of 44)

1. entity

GRPVVEVDYE VGESVTVMDG PFATLPATIS EVNAEQQKLK VLVSIFGRET PVELTFGQVS KI

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

LACS Plot; CA

Referencing offset: 0.02 ppm, Outliers: 3 Detail

LACS Plot; CB

Referencing offset: 0.02 ppm, Outliers: 3 Detail

LACS Plot; HA

Referencing offset: -0.12 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.67 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2MI6, Strand ID: A Detail

Release date

2014-01-26

Citation

The two domains of Mycobacterium tuberculosis NusG protein are dynamically independent
Strauss, M., Schweimer, K., Roesch, P.
J. Biomol. Struct. Dyn. (2015), 1-10, PubMed 25931133 , DOI 10.1080/07391102.2015.1031700 , Abstract

Related entities 1. carboxyterminal domain of NusG, : 1 : 6 : 118 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

4 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

5 3D HNCA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

6 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

7 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

8 3D C(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

9 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

10 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

11 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

12 3D CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1.1 mM 13C 15N MtNusG-CTD in 25 mM HEPES, 150mM NaCl pH7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-95% 13C; U-90% 15N]		1.1 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		150 mM

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_19667_2mi6.nef
Input source #2: Coordindates	2mi6.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--
GRPVVEVDYEVGESVTVMDGPFATLPATISEVNAEQQKLKVLVSIFGRETPVELTFGQVSKI
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GRPVVEVDYEVGESVTVMDGPFATLPATISEVNAEQQKLKVLVSIFGRETPVELTFGQVSKI

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	62	0	0	100.0

Content subtype: combined_19667_2mi6.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	679		98.4 (chain: A, length: 62)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	902 (1)	noe	98.4 (chain: A, length: 62)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	26 (1)	hbond	22.6 (chain: A, length: 62)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	78 (78)	.	85.5 (chain: A, length: 62)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	37 (37)	.	59.7 (chain: A, length: 62)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 62, Sequence coverage: 98.4%
- Total number of assignments
  - ¹H chemical shifts: 356
  - ¹³C chemical shifts: 263
  - ¹⁵N chemical shifts: 60
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 62, Sequence coverage: 98.4%
- Total number of restraints: 902
- Weight of restraints: 1.0 (902)
- Potential type of restraints: square-well-parabolic (902)
- Range of distance target values: 1.5, 3.0 (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_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 62, Sequence coverage: 22.6%
  - Total number of restraints: 26
  - Weight of restraints: 1.0 (26)
  - Potential type of restraints: square-well-parabolic (26)
  - 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: 62, Sequence coverage: 85.5%
- Total number of restraints: 78
- Total number of restraints per polymer type: 78
- Weight of restraints: 1.0 (78)
- Potential type of restraints: square-well-parabolic (78)
- 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: 62, Sequence coverage: 59.7%
- Total number of restraints: 37
- Potential type of restraints: undefined (37)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords KOW domain, NusG, Transcription