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BMRB: 19849

2MM9

Solution structure of reduced BolA2 from Arabidopsis thaliana

Authors

RORET, T., TSAN, P., COUTURIER, J., ROUHIER, N., DIDIERJEAN, C.

Assembly

reduced BolA2 from Arabidopsis thaliana

Entity

1. reduced BolA2 from Arabidopsis thaliana (polymer, Thiol state: all free), 93 monomers, 10374.72 Da Detail

MVTKEQVEAS LTSKLKPIHL EVIDISGGCG SSFEVEVVSE QFEGKRLLER HRMVNAALEE EMKEIHALSI KKAQTPQQWK PPSQDSATLT KDA

Formula weight

10374.72 Da

Source organism

Arabidopsis thaliana

Exptl. method

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.9 %, Completeness: 71.2 %, Completeness (bb): 94.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	71.2 % (772 of 1085)	71.0 % (404 of 569)	65.2 % (273 of 419)	97.9 % (95 of 97)
Backbone	94.7 % (521 of 550)	96.8 % (180 of 186)	92.0 % (253 of 275)	98.9 % (88 of 89)
Sidechain	53.0 % (331 of 624)	58.5 % (224 of 383)	42.9 % (100 of 233)	87.5 % (7 of 8)
Aromatic	52.3 % (23 of 44)	100.0 % (22 of 22)	0.0 % (0 of 21)	100.0 % (1 of 1)
Methyl	46.2 % (48 of 104)	63.5 % (33 of 52)	28.8 % (15 of 52)

1. BolA2

MVTKEQVEAS LTSKLKPIHL EVIDISGGCG SSFEVEVVSE QFEGKRLLER HRMVNAALEE EMKEIHALSI KKAQTPQQWK PPSQDSATLT KDA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.14 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.14 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.04 ppm, Outliers: 3 Detail

LACS Plot; CO

Referencing offset: 0.06 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MM9, Strand ID: A Detail

Release date

2014-07-20

Citation

Structural and spectroscopic insights into BolA-glutaredoxin complexes
Roret, T., Tsan, P., Couturier, J., Zhang, B., Johnson, M.K., Rouhier, N., Didierjean, C.
J. Biol. Chem. (2014), 289, 24588-24598, PubMed 25012657 , DOI 10.1074/jbc.M114.572701 , Abstract

Related entities 1. reduced BolA2 from Arabidopsis thaliana, : 1 : 3 : 1 : 56 entities Detail

Interaction partners 1. reduced BolA2 from Arabidopsis thaliana, : 3 interactors Detail

More details for 3 interactors identified by 1 citations

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

3 2D 1H-13C HSQC aliphatic

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

4 3D CBCA(CO)NH

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

5 3D HNCO

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

6 3D HNCA

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

7 3D HN(CO)CA

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

8 3D HNHA

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

9 3D HNHB

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

10 3D 1H-15N NOESY

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

11 3D 1H-15N TOCSY

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	BolA2	[U-100% 13C; U-100% 15N]		0.9 mM
2	phosphate buffer	natural abundance		50 mM
3	azide	natural abundance		0.02 %
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

12 2D 1H-15N HSQC

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
6	BolA2	[U-100% 15N]		0.9 mM
7	phosphate buffer	natural abundance		50 mM
8	azide	natural abundance		0.02 %
9	H2O	natural abundance		90 %
10	D2O	natural abundance		10 %

NMR combined restraints 2 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts	combined_19849_2mm9.nef
Input source #2: Coordindates	2mm9.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	Error

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---
MVTKEQVEASLTSKLKPIHLEVIDISGGCGSSFEVEVVSEQFEGKRLLERHRMVNAALEEEMKEIHALSIKKAQTPQQWKPPSQDSATLTKDA
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MVTKEQVEASLTSKLKPIHLEVIDISGGCGSSFEVEVVSEQFEGKRLLERHRMVNAALEEEMKEIHALSIKKAQTPQQWKPPSQDSATLTKDA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	93	0	0	100.0

Content subtype: combined_19849_2mm9.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	726		98.9 (chain: A, length: 93)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 98.9%
- Total number of assignments
  - ¹H chemical shifts: 387
  - ¹³C chemical shifts: 244
  - ¹⁵N chemical shifts: 95
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Keywords Arabidopsis thaliana, BOLA