BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	91.3 % (1380 of 1512)	90.7 % (711 of 784)	91.7 % (549 of 599)	93.0 % (120 of 129)
Backbone	93.0 % (709 of 762)	93.1 % (244 of 262)	93.1 % (353 of 379)	92.6 % (112 of 121)
Sidechain	90.3 % (785 of 869)	89.5 % (467 of 522)	91.4 % (310 of 339)	100.0 % (8 of 8)
Aromatic	82.9 % (141 of 170)	83.5 % (71 of 85)	81.9 % (68 of 83)	100.0 % (2 of 2)
Methyl	100.0 % (130 of 130)	100.0 % (65 of 65)	100.0 % (65 of 65)

1. thioredoxin

MSLRWYPYPE ALALAQAHGR MVMVYFHSEH CPYCQQMNTF VLSDPGVSRL LEARFVVASV SVDTPEGQEL ARRYRVPGTP TFVFLVPKAG AWEEVGRLFG SRPRAEFLKE LRQVCVKGGA CGEGHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
6	thioredoxin	[U-13C; U-15N]	0.5 mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	50 mM
9	DTT	natural abundance	5 mM
10	EDTA	natural abundance	1 mM

LACS Plot; CA

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

Referencing offset: -0.45 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: -0.45 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: -0.08 ppm, Outliers: 4 Detail

LACS Plot; CO

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

Referencing offset: -0.42 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2012-06-04

Citation

Compact reduced thioredoxin structure from the thermophilic bacteria Thermus thermophilus
Harris, R., Bandaranayake, A.D., Banu, R., Bonanno, J.B., Calarese, D.A., Celikgil, A., Chamala, S., Chan, M.K., Chaparro, R., Evans, B., Garforth, S., Gizzi, A., Hillerich, B., Kar, A., Lafleur, J., Lim, S., Love, J., Matikainen, B., Patel, H., Seidel, R.D., Smith, B., Stead, M., Girvin, M.E., Almo, S.C.
Proteins (2005), 61, 1032-1037, PubMed 16245350 , DOI 10.1002/prot.20623 , Abstract

Related entities 1. thioredoxin, : 1 : 22 entities Detail

Experiments performed 12 experiments Detail

1 15N HSQC

Instrument

Varian Inova - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

2 15N NOESY-HSQC

Instrument

Varian Inova - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

3 13C HSQC

Instrument

Varian Inova - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
6	thioredoxin	[U-13C; U-15N]	0.5 mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	50 mM
9	DTT	natural abundance	5 mM
10	EDTA	natural abundance	1 mM

4 aromatic 13C HSQC

Instrument

Varian Inova - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
6	thioredoxin	[U-13C; U-15N]	0.5 mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	50 mM
9	DTT	natural abundance	5 mM
10	EDTA	natural abundance	1 mM

5 13C NOESY-HSQC

Instrument

Varian Inova - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
6	thioredoxin	[U-13C; U-15N]	0.5 mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	50 mM
9	DTT	natural abundance	5 mM
10	EDTA	natural abundance	1 mM

6 13C aromatic NOESY-HSQC

Instrument

Varian Inova - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
6	thioredoxin	[U-13C; U-15N]	0.5 mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	50 mM
9	DTT	natural abundance	5 mM
10	EDTA	natural abundance	1 mM

7 HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

8 HNCACO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

9 HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

10 HNCOCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

11 HNCACB

Instrument

Varian Inova - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

12 CBCACONH

Instrument

Varian Inova - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 5mM DTT, 1mM EDTA

#	Name	Isotope labeling	Concentration
1	thioredoxin	[U-13C; U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	5 mM
5	EDTA	natural abundance	1 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18443_2lst.nef
Input source #2: Coordindates	2lst.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
MSLRWYPYPEALALAQAHGRMVMVYFHSEHCPYCQQMNTFVLSDPGVSRLLEARFVVASVSVDTPEGQELARRYRVPGTPTFVFLVPKAGAWEEVGRLFG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MSLRWYPYPEALALAQAHGRMVMVYFHSEHCPYCQQMNTFVLSDPGVSRLLEARFVVASVSVDTPEGQELARRYRVPGTPTFVFLVPKAGAWEEVGRLFG

-------110-------120-------130
SRPRAEFLKELRQVCVKGGACGEGHHHHHH
||||||||||||||||||||||||||||||
SRPRAEFLKELRQVCVKGGACGEGHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	130	0	0	100.0

Content subtype: combined_18443_2lst.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1380		95.4 (chain: A, length: 130)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2794 (1)	noe	93.8 (chain: A, length: 130)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	94 (1)	hbond	51.5 (chain: A, length: 130)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	217 (217)	.	85.4 (chain: A, length: 130)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 95.4%
- Total number of assignments
  - ¹H chemical shifts: 712
  - ¹³C chemical shifts: 547
  - ¹⁵N chemical shifts: 121
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	784	712	90.8
¹³C chemical shifts	599	547	91.3
¹⁵N chemical shifts	140	121	86.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	262	246	93.9
¹³C chemical shifts	260	238	91.5
¹⁵N chemical shifts	121	112	92.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	522	466	89.3
¹³C chemical shifts	339	309	91.2
¹⁵N chemical shifts	19	9	47.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	68	98.6
¹³C chemical shifts	69	68	98.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	85	70	82.4
¹³C chemical shifts	83	68	81.9
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 93.8%
- Total number of restraints: 2756
- Weight of restraints: 1.0 (2756)
- Potential type of restraints: square-well-parabolic (2756)
- Range of distance target values: 2.4, 4.65 (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_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 51.5%
  - Total number of restraints: 94
  - Weight of restraints: 1.0 (94)
  - Potential type of restraints: square-well-parabolic (94)
  - Range of distance target values: 1.7, 2.7 (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: 130, Sequence coverage: 85.4%
- Total number of restraints: 217
- Total number of restraints per polymer type: 217
- Weight of restraints: 1.0 (217)
- Potential type of restraints: square-well-parabolic (217)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords New York Structural Genomics Research Consortium, STRUCTURAL GENOMICS

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Found 1 Document (0.654 seconds)

BMRB: 18443

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. thioredoxin, : 1 : 22 entities Detail

Experiments performed 12 experiments Detail

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NMR combined restraints 5 contents Detail