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BMRB: 27732

5HWB

15N, 13C and 1H backbone resonance assignments of the apo FKBP12 protein from Aspergillus fumigatus

Authors

Gobeil, S.M.C., Bobay, B.G., Spicer, L.D., Venters, R.A.

Assembly

FKBP12

Entity

1. FKBP12 (polymer, Thiol state: all free), 112 monomers, 12129.58 Da Detail

MGVTKELKSP GNGVDFPKKG DFVTIHYTGR LTDGSKFDSS VDRNEPFQTQ IGTGRVIKGW DEGVPQMSLG EKAVLTITPD YGYGARGFPP VIPGNSTLIF EVELLGINNK RA

Formula weight

12129.58 Da

Source organism

Aspergillus fumigatus

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 83.7 %, Completeness (bb): 98.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.7 % (1072 of 1281)	79.2 % (528 of 667)	87.8 % (440 of 501)	92.0 % (104 of 113)
Backbone	98.3 % (645 of 656)	96.6 % (224 of 232)	99.4 % (318 of 320)	99.0 % (103 of 104)
Sidechain	72.5 % (523 of 721)	69.9 % (304 of 435)	78.7 % (218 of 277)	11.1 % (1 of 9)
Aromatic	6.0 % (6 of 100)	12.0 % (6 of 50)	0.0 % (0 of 49)	0.0 % (0 of 1)
Methyl	93.1 % (108 of 116)	91.4 % (53 of 58)	94.8 % (55 of 58)

1. FKBP12

MGVTKELKSP GNGVDFPKKG DFVTIHYTGR LTDGSKFDSS VDRNEPFQTQ IGTGRVIKGW DEGVPQMSLG EKAVLTITPD YGYGARGFPP VIPGNSTLIF EVELLGINNK RA

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

LACS Plot; CA

Referencing offset: -0.25 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.25 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: -0.13 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.29 ppm, Outliers: 1 Detail

Release date

2018-12-18

Citation

¹⁵N, ¹³C and ¹H resonance assignments of FKBP12 proteins from the pathogenic fungi Mucor circinelloides and Aspergillus fumigatus
Gobeil, S.M.C., Bobay, B.G., Spicer, L.D., Venters, R.A.
Biomol. NMR Assign. (2019), 13, 207-212, PubMed 30707421 , DOI 10.1007/s12104-019-09878-x , Abstract

Related entities 1. FKBP12, : 1 : 2 : 5 : 374 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

3 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

4 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

6 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

7 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

8 3D HN(COCA)CB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		100 mM
4	sodium azide	natural abundance		0.02 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr27732_3.str
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

Content subtype: bmr27732_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1179		99.1 (chain: 1, length: 112)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 112, Sequence coverage: 99.1%
- Total number of assignments
  - ¹H chemical shifts: 637
  - ¹³C chemical shifts: 439
  - ¹⁵N chemical shifts: 103
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Keywords Aspergillus fumigatus, Calcineurin, FK506, FKBP12, Mucor circinelloides