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BMRB: 18325

2LQQ

Mrx1 oxidized

Authors

Buts, L., Van Laer, K., Messens, J.

Assembly

oxidized Mrx1

Entity

1. oxidized Mrx1 (polymer, Thiol state: all free), 92 monomers, 10014.18 Da Detail

MVTAALTIYT TSWCGYCLRL KTALTANRIA YDEVDIEHNR AAAEFVGSVN GGNRTVPTVK FADGSTLTNP SADEVKAKLV KIAGLEHHHH HH

Formula weight

10014.18 Da

Source organism

Mycobacterium tuberculosis

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.7 %, Completeness: 91.3 %, Completeness (bb): 92.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.3 % (924 of 1012)	90.6 % (464 of 512)	91.8 % (371 of 404)	92.7 % (89 of 96)
Backbone	92.2 % (505 of 548)	91.0 % (171 of 188)	93.0 % (251 of 270)	92.2 % (83 of 90)
Sidechain	91.1 % (501 of 550)	90.4 % (293 of 324)	91.8 % (202 of 220)	100.0 % (6 of 6)
Aromatic	69.0 % (58 of 84)	69.0 % (29 of 42)	68.3 % (28 of 41)	100.0 % (1 of 1)
Methyl	100.0 % (120 of 120)	100.0 % (60 of 60)	100.0 % (60 of 60)

1. oxidized Mrx1

MVTAALTIYT TSWCGYCLRL KTALTANRIA YDEVDIEHNR AAAEFVGSVN GGNRTVPTVK FADGSTLTNP SADEVKAKLV KIAGLEHHHH HH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.48 ppm, Outliers: 4 Detail

LACS Plot; CB

Referencing offset: -0.48 ppm, Outliers: 4 Detail

LACS Plot; HA

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.07 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2012-09-13

Citation

Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria
Van Laer, K., Buts, L., Foloppe, N., Vertommen, D., Van Belle, K., Wahni, K., Roos, G., Nilsson, L., Mateos, L.M., Rawat, M., van Nuland, N.A.J., Messens, J.
Mol. Microbiol. (2012), 86, 787-804, PubMed 22970802 , DOI 10.1111/mmi.12030 , Abstract

Related entities 1. oxidized Mrx1, : 1 : 1 : 15 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

3 2D 1H-1H NOESY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

4 3D CBCA(CO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

5 3D HNCO

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

6 3D HNCACB

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

7 3D HBHA(CO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

8 3D C(CO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

9 3D HCCH-TOCSY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

10 3D 1H-15N NOESY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

11 3D 1H-13C NOESY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

12 HBCBCGCDHD

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

13 HBCBCGCDCEHE

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	oxidized_Mrx1	[U-99% 13C; U-99% 15N]		0.8 ~ 1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18325_2lqq.nef
Input source #2: Coordindates	2lqq.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:14:CYS:SG	A:17:CYS:SG	oxidized, CA 53.859, CB 44.419 ppm	oxidized, CA 65.302, CB 33.986 ppm	2.014

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--
MVTAALTIYTTSWCGYCLRLKTALTANRIAYDEVDIEHNRAAAEFVGSVNGGNRTVPTVKFADGSTLTNPSADEVKAKLVKIAGLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MVTAALTIYTTSWCGYCLRLKTALTANRIAYDEVDIEHNRAAAEFVGSVNGGNRTVPTVKFADGSTLTNPSADEVKAKLVKIAGLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	92	0	0	100.0

Content subtype: combined_18325_2lqq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	918		93.5 (chain: A, length: 92)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1956 (1)	noe	92.4 (chain: A, length: 92)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	132 (132)	.	87.0 (chain: A, length: 92)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 93.5%
- Total number of assignments
  - ¹H chemical shifts: 462
  - ¹³C chemical shifts: 368
  - ¹⁵N chemical shifts: 88
- 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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 92.4%
- Total number of restraints: 1941
- Weight of restraints: 1.0 (1941)
- Potential type of restraints: square-well-parabolic (1941)
- Range of distance target values: 1.64, 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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 87.0%
- Total number of restraints: 132
- Total number of restraints per polymer type: 132
- Weight of restraints: 1.0 (132)
- Potential type of restraints: square-well-parabolic (132)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Trx fold