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BMRB: 19533

2MEW

Solution Structure of NusE (S10) from Thermotoga maritima

Authors

Droegemueller, J., Schweimer, K., Roesch, P.

Assembly

NusE (S10) from Thermotoga maritima

Entity

1. NusE (S10) from Thermotoga maritima (polymer, Thiol state: not present), 82 monomers, 9027.510 Da Detail

SMGGQKIRIK LKAYDHELLD ESAKKIVEVA KSTNSKVSGP IPLPTESRVH KRLIDIIDPS PKTIDALMRI NLPAGVDVEI KL

Formula weight

9027.51 Da

Source organism

Thermotoga maritima

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.1 %, Completeness: 85.5 %, Completeness (bb): 90.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.5 % (827 of 967)	84.3 % (429 of 509)	86.3 % (327 of 379)	89.9 % (71 of 79)
Backbone	90.2 % (433 of 480)	90.7 % (147 of 162)	90.1 % (218 of 242)	89.5 % (68 of 76)
Sidechain	82.8 % (468 of 565)	81.3 % (282 of 347)	85.1 % (183 of 215)	100.0 % (3 of 3)
Aromatic	56.3 % (9 of 16)	87.5 % (7 of 8)	25.0 % (2 of 8)
Methyl	84.8 % (95 of 112)	89.3 % (50 of 56)	80.4 % (45 of 56)

1. entity

SMGGQKIRIK LKAYDHELLD ESAKKIVEVA KSTNSKVSGP IPLPTESRVH KRLIDIIDPS PKTIDALMRI NLPAGVDVEI KL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

LACS Plot; CA

Referencing offset: 0.11 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: 0.11 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: -0.1 ppm, Outliers: 5 Detail

LACS Plot; CO

Referencing offset: 0.06 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2013-11-03

Citation

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

Related entities 1. NusE (S10) from Thermotoga maritima, : 1 : 483 entities Detail

Experiments performed 13 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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

2 3D HNCO

Instrument

Bruker Avance - 800 MHz equipped with CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

3 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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

4 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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

9 3D CCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

10 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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

11 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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

12 2D 1H-13C HSQC 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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

13 2D 1H-13C HSQC 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 7.5, Details 25 mM HEPES, 50 mM NaCl, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		0.9 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19533_2mew.nef
Input source #2: Coordindates	2mew.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--
SMGGQKIRIKLKAYDHELLDESAKKIVEVAKSTNSKVSGPIPLPTESRVHKRLIDIIDPSPKTIDALMRINLPAGVDVEIKL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMGGQKIRIKLKAYDHELLDESAKKIVEVAKSTNSKVSGPIPLPTESRVHKRLIDIIDPSPKTIDALMRINLPAGVDVEIKL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	82	0	0	100.0

Content subtype: combined_19533_2mew.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	802		92.7 (chain: A, length: 82)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1532 (1)	noe	92.7 (chain: A, length: 82)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	74 (1)	hbond	57.3 (chain: A, length: 82)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	110 (110)	.	89.0 (chain: A, length: 82)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 92.7%
- Total number of assignments
  - ¹H chemical shifts: 418
  - ¹³C chemical shifts: 316
  - ¹⁵N chemical shifts: 68
- 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: 82, Sequence coverage: 92.7%
- Total number of restraints: 1532
- Weight of restraints: 1.0 (1532)
- Potential type of restraints: square-well-parabolic (1532)
- 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: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 57.3%
  - Total number of restraints: 74
  - Weight of restraints: 1.0 (74)
  - Potential type of restraints: square-well-parabolic (74)
  - 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: 82, Sequence coverage: 89.0%
- Total number of restraints: 110
- Total number of restraints per polymer type: 110
- Weight of restraints: 1.0 (110)
- Potential type of restraints: square-well-parabolic (110)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Transcription