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BMRB: 34468

6TRM

Solution structure of the antifungal protein PAFC

Authors

Czajlik, A., Holzknecht, J., Marx, F., Batta, G.

Assembly

Pc21g12970 protein

Entity

1. Pc21g12970 protein (polymer, Thiol state: all disulfide bound), 64 monomers, 6630.203 Da Detail

DTCGGGYGVD QRRTNSPCQA SNGDRHFCGC DRTGIVECKG GKWTEIQDCG GASCRGVSQG GARC

Formula weight

6630.203 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS30:SG
2	disulfide	sing	1:CYS18:SG	1:CYS38:SG
3	disulfide	sing	1:CYS28:SG	1:CYS54:SG
4	disulfide	sing	1:CYS49:SG	1:CYS64:SG

Source organism

Penicillium rubens Wisconsin 54-1255

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.2 %, Completeness (bb): 99.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.2 % (602 of 646)	93.7 % (313 of 334)	93.2 % (220 of 236)	90.8 % (69 of 76)
Backbone	99.2 % (379 of 382)	97.9 % (138 of 141)	100.0 % (178 of 178)	100.0 % (63 of 63)
Sidechain	86.9 % (273 of 314)	90.7 % (175 of 193)	85.2 % (92 of 108)	46.2 % (6 of 13)
Aromatic	50.0 % (17 of 34)	94.1 % (16 of 17)	0.0 % (0 of 16)	100.0 % (1 of 1)
Methyl	100.0 % (34 of 34)	100.0 % (17 of 17)	100.0 % (17 of 17)

1. entity 1

DTCGGGYGVD QRRTNSPCQA SNGDRHFCGC DRTGIVECKG GKWTEIQDCG GASCRGVSQG GARC

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 20 mM [U-100% 2H] acetic acid, 1.5 mM PAFC, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	PAFC	natural abundance	1.5 mM
3	H2O	natural abundance	95 %
4	D2O	[U-2H]	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 20 mM [U-100% 2H] acetic acid, 650 uM [U-100% 13C; U-100% 15N] PAFC, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

Release date

2020-01-05

Citation

Solution Structure, Dynamics, and New Antifungal Aspects of the Cysteine-Rich Miniprotein PAFC
Czajlik, A., Holzknecht, J., Galgoczy, L., Toth, L., Poor, P., Ordog, A., Varadi, G., Kuhbacher, A., Borics, A., Toth, G.K., Marx, F., Batta, G.
Int. J. Mol. Sci. (2021), 22, 1183-1183, PubMed 33504082 , DOI 10.3390/ijms22031183 , Abstract

Related entities 1. Pc21g12970 protein, : 1 : 4 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 20 mM [U-100% 2H] acetic acid, 650 uM [U-100% 13C; U-100% 15N] PAFC, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

2 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

3 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 20 mM [U-100% 2H] acetic acid, 1.5 mM PAFC, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	PAFC	natural abundance	1.5 mM
3	H2O	natural abundance	95 %
4	D2O	[U-2H]	5 %

4 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	PAFC	natural abundance	1.5 mM
3	H2O	natural abundance	95 %
4	D2O	[U-2H]	5 %

5 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

6 3D HN(COCA)CB

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

7 3D HNCACB

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

8 3D HN(CO)CA

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

9 3D HNCA

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

10 3D HNHA

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

11 3D 1H-15N TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

12 3D HN(CA)CO

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

13 3D HNCO

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

14 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

15 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	PAFC	[U-100% 13C; U-100% 15N]	650 uM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34468_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)
1:3:CYS:SG	1:30:CYS:SG	oxidized, CA 58.721, CB 41.616 ppm	oxidized, CA 56.292, CB 35.84 ppm	n/a
1:18:CYS:SG	1:38:CYS:SG	oxidized, CA 52.507, CB 45.787 ppm	oxidized, CA 55.826, CB 38.026 ppm	n/a
1:28:CYS:SG	1:54:CYS:SG	oxidized, CA 52.75, CB 40.728 ppm	oxidized, CA 58.744, CB 38.091 ppm	n/a
1:49:CYS:SG	1:64:CYS:SG	oxidized, CA 52.993, CB 34.891 ppm	oxidized, CA 54.726, CB 37.053 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr34468_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	634		100.0 (chain: 1, length: 64)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 64, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 346
  - ¹³C chemical shifts: 220
  - ¹⁵N chemical shifts: 68
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	334	312	93.4
¹³C chemical shifts	236	220	93.2
¹⁵N chemical shifts	76	68	89.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	141	137	97.2
¹³C chemical shifts	128	128	100.0
¹⁵N chemical shifts	63	62	98.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	193	175	90.7
¹³C chemical shifts	108	92	85.2
¹⁵N chemical shifts	13	6	46.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	17	100.0
¹³C chemical shifts	17	17	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	16	94.1
¹³C chemical shifts	16	0	0.0
¹⁵N chemical shifts	1	1	100.0

Keywords ANTIMICROBIAL PROTEIN, DISULPHIDE PROTEIN, PAFC, SOLUTION STRUCTURE, STRUCTURE FROM CYANA 2.1

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Found 1 Document (0.481 seconds)

BMRB: 34468

Sample #1

Sample #2

Related entities 1. Pc21g12970 protein, : 1 : 4 entities Detail

Experiments performed 15 experiments Detail

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Chemical shift validation 3 contents Detail