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Found 1 Document (0.578 seconds)

BMRB: 30504

6E98

Solution NMR Structure of a Class I Hydrophobin from Phanerochaete carnosa

Authors

Kenward, C., Langelaan, D.N.

Assembly

Hydrophobin

Entity

1. Hydrophobin (polymer, Thiol state: all disulfide bound), 84 monomers, 8286.271 Da Detail

GSWGQCSTGS IQCCQNVVPG DSDLGTLLLD ELGIVLEDPT VLIGDGCDPI TVAGSSDACS ATAVCCSDNN VSGVIAIGCL PVTL

Formula weight

8286.271 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS65:SG
2	disulfide	sing	1:CYS13:SG	1:CYS59:SG
3	disulfide	sing	1:CYS14:SG	1:CYS47:SG
4	disulfide	sing	1:CYS66:SG	1:CYS79:SG

Source organism

Phanerochaete carnosa HHB-10118-sp

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 98.1 %, Completeness (bb): 98.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	98.1 % (813 of 829)	96.9 % (401 of 414)	99.4 % (326 of 328)	98.9 % (86 of 87)
Backbone	98.8 % (490 of 496)	97.7 % (171 of 175)	99.6 % (240 of 241)	98.8 % (79 of 80)
Sidechain	97.5 % (396 of 406)	96.2 % (230 of 239)	99.4 % (159 of 160)	100.0 % (7 of 7)
Aromatic	100.0 % (12 of 12)	100.0 % (6 of 6)	100.0 % (5 of 5)	100.0 % (1 of 1)
Methyl	98.3 % (116 of 118)	98.3 % (58 of 59)	98.3 % (58 of 59)

1. entity 1

GSWGQCSTGS IQCCQNVVPG DSDLGTLLLD ELGIVLEDPT VLIGDGCDPI TVAGSSDACS ATAVCCSDNN VSGVIAIGCL PVTL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 6.5, Details 800 uM [U-13C; U-15N] PC1, 20 mM MES, 50 mM sodium chloride, 1 mM sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 303.15 K, pH 6.5, Details 110 uM [U-15N] PC1, 20 mM MES, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
5	PC1	[U-15N]	110 uM
6	MES	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.782 ppm	internal	indirect	0.2514495
¹H	water	protons	4.782 ppm	internal	direct	1.0
¹⁵N	water	protons	4.782 ppm	internal	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.782 ppm	internal	indirect	0.2514495
¹H	water	protons	4.782 ppm	internal	direct	1.0
¹⁵N	water	protons	4.782 ppm	internal	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.782 ppm	internal	indirect	0.2514495
¹H	water	protons	4.782 ppm	internal	direct	1.0
¹⁵N	water	protons	4.782 ppm	internal	indirect	0.1013291

Referencing offset: -0.03 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.782 ppm	internal	indirect	0.2514495
¹H	water	protons	4.782 ppm	internal	direct	1.0
¹⁵N	water	protons	4.782 ppm	internal	indirect	0.1013291

Referencing offset: 0.19 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 6E98, Strand ID: A Detail

Release date

2018-08-02

Citation

Solution NMR Structure of a Class I Hydrophobin from Phanerochaete carnosa
Kenward, C., Langelaan, D.N.

Related entities 1. Hydrophobin, : 1 : 16 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 6.5, Details 800 uM [U-13C; U-15N] PC1, 20 mM MES, 50 mM sodium chloride, 1 mM sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

2 3D HNCO

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

3 3D HNCACB

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

4 3D HN(CA)CO

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

5 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

6 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

7 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

8 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303.15 K, pH 6.5, Details 110 uM [U-15N] PC1, 20 mM MES, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
5	PC1	[U-15N]	110 uM
6	MES	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM

9 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

10 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

11 3D HCCH-COSY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PC1	[U-13C; U-15N]	800 uM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	1 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30504_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)
1:6:CYS:SG	1:65:CYS:SG	oxidized, CA 53.961, CB 38.455 ppm	oxidized, CA 53.921, CB 39.623 ppm	n/a
1:13:CYS:SG	1:59:CYS:SG	oxidized, CA 53.687, CB 38.789 ppm	oxidized, CA 54.074, CB 37.668 ppm	n/a
1:14:CYS:SG	1:47:CYS:SG	oxidized, CA 55.465, CB 46.622 ppm	oxidized, CA 56.159, CB 45.334 ppm	n/a
1:66:CYS:SG	1:79:CYS:SG	oxidized, CA 54.444, CB 46.842 ppm	oxidized, CA 55.825, CB 45.371 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30504_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	930		100.0 (chain: 1, length: 84)
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: 84, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 519
  - ¹³C chemical shifts: 326
  - ¹⁵N chemical shifts: 85
- 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	414	403	97.3
¹³C chemical shifts	328	326	99.4
¹⁵N chemical shifts	87	85	97.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	175	172	98.3
¹³C chemical shifts	168	167	99.4
¹⁵N chemical shifts	80	78	97.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	239	231	96.7
¹³C chemical shifts	160	159	99.4
¹⁵N chemical shifts	7	7	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	58	98.3
¹³C chemical shifts	59	58	98.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0
¹³C chemical shifts	5	5	100.0
¹⁵N chemical shifts	1	1	100.0

Keywords Hydrophobin, STRUCTURAL PROTEIN

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Found 1 Document (0.578 seconds)

BMRB: 30504

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Hydrophobin, : 1 : 16 entities Detail

Experiments performed 11 experiments Detail

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Chemical shift validation 3 contents Detail