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BMRB: 4446

1QUW

NMR solution structure of a novel thioredoxin from Bacillus acidocaldarius: possible determinants of protein stability.

Authors

Nicastro, G., de Chiara, C.

Assembly

thioredoxin

Entity

1. thioredoxin (polymer, Thiol state: all disulfide bound), 105 monomers, 11576.21 Da Detail

ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV TVAKLNVDEN PETTSQFGIM SIPTLILFKG GRPVKQLIGY QPKEQLEAQL ADVLQ

Formula weight

11576.21 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS29:SG	1:CYS32:SG

Source organism

Alicyclobacillus acidocaldarius subsp. acidocaldarius

Exptl. method

Refine. method

SIMULATED ANNEALING, RESTRAINED MOLECULAR DYNAMICS AND RESTRAINED ENERGY

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 96.7 %, Completeness (bb): 98.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	96.7 % (612 of 633)	96.7 % (612 of 633)
Backbone	98.1 % (205 of 209)	98.1 % (205 of 209)
Sidechain	96.0 % (407 of 424)	96.0 % (407 of 424)
Aromatic	100.0 % (43 of 43)	100.0 % (43 of 43)
Methyl	96.9 % (63 of 65)	96.9 % (63 of 65)

1. Thioredoxin from Bacillus acidocaldarius

ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV TVAKLNVDEN PETTSQFGIM SIPTLILFKG GRPVKQLIGY QPKEQLEAQL ADVLQ

Show sample condition

Sample

Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 1QUW, Strand ID: A Detail

Release date

2000-03-09

Citation 1

NMR solution structure of a novel thioredoxin from Bacillus acidocaldarius possible determinants of protein stability
Nicastro, G., de Chiara, C.
Eur. J. Biochem. (2000), 267, 403-413, PubMed 10632710 , DOI: , Abstract

Show more 1 citaion

Citation 2

Thioredoxin from Bacillus acidocaldarius: characterization, high-level expression in Escherichia coli and molecular modelling
Bartolucci, S., Guagliardi, A., Pedone, E., De Pascale, D., Cannio, R., Camardella, L., Rossi, M., Nicastro, G., de Chiara, C., Facci, P., Mascetti, G., Nicolini, C.
Biochem. J. (1997), 328 ( Pt 1), 277-285, PubMed 9359865 , DOI: , Abstract

Hide non-primary 1 citaion

Related entities 1. thioredoxin, : 1 : 1 : 3 : 252 entities Detail

Experiments performed 10 experiments Detail

1 DQF-COSY

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

2 TOCSY

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

3 NOESY

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

4 NOESY-JR

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

5 DQ-2D

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

6 MQF-COSY

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

7 WG-COSY

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

8 WG-TOCSY

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

9 WG-NOESY

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

10 3D-TOCSY-NOESY

Instrument

Varian Unity - 600 MHz

Sample

State isotropic, Temperature 300 (±1) K, pH 5.8 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Thioredoxin from Bacillus acidocaldarius			1.2 mM
2	phosphate buffer			50 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr4446_3.str
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)
1:29:CYS:SG	1:32:CYS:SG	unknown	unknown	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr4446_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	747		100.0 (chain: 1, length: 105)
1	Chemical shift references	chemical_shift_reference	OK	1		No information

Assigned chemical shifts

Saveframe: shift_set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 105, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 747
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords electrostatic interactions, NMR spectroscopy, solution structure, thermostability, thioredoxin