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Found 1 Document (0.578 seconds)

BMRB: 30301

5W0Y

Solution NMR Structure of a Class I Hydrophobin from Serpula lacrymans

Authors

Kenward, C., Langelaan, D.N.

Assembly

Hydrophobin

Entity

1. Hydrophobin (polymer, Thiol state: not present), 88 monomers, 8440.288 Da Detail

GSGSSQCNAG PVQCCNTLTS ASNSQAAGLI QQLGLSGVGA NVPVGINCNP ITGIGAGSGS SCNANPACCD NVYTNGLGVQ CNPINVNL

Formula weight

8440.288 Da

Source organism

Serpula lacrymans var. lacrymans S7.9

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.6 %, Completeness (bb): 98.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.6 % (841 of 862)	95.7 % (420 of 439)	99.7 % (320 of 321)	99.0 % (101 of 102)
Backbone	98.6 % (511 of 518)	97.3 % (180 of 185)	99.6 % (249 of 250)	98.8 % (82 of 83)
Sidechain	96.7 % (404 of 418)	94.5 % (240 of 254)	100.0 % (145 of 145)	100.0 % (19 of 19)
Aromatic	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)
Methyl	100.0 % (96 of 96)	100.0 % (48 of 48)	100.0 % (48 of 48)

1. Hydrophobin

GSGSSQCNAG PVQCCNTLTS ASNSQAAGLI QQLGLSGVGA NVPVGINCNP ITGIGAGSGS SCNANPACCD NVYTNGLGVQ CNPINVNL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.5, Details 800 uM [U-13C; U-15N] Slahyd1, 20 mM MES, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.5, Details 100 uM [U-15N] Slahyd1, 20 mM MES, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
4	MES	natural abundance	20 mM
5	Slahyd1	[U-15N]	100 uM
6	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: 0.04 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: 0.04 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: 0.01 ppm, Outliers: 1 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: 0.31 ppm, Outliers: 1 Detail

Release date

2017-06-21

Citation

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

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

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.5, Details 800 uM [U-13C; U-15N] Slahyd1, 20 mM MES, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

2 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

3 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

4 3D HN(CA)CO

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

5 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

6 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

7 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

8 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

9 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

10 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 mM
2	Slahyd1	[U-13C; U-15N]	800 uM
3	sodium chloride	natural abundance	50 mM

11 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.5, Details 100 uM [U-15N] Slahyd1, 20 mM MES, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
4	MES	natural abundance	20 mM
5	Slahyd1	[U-15N]	100 uM
6	sodium chloride	natural abundance	50 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30301_5w0y.nef
Input source #2: Coordindates	5w0y.cif
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)
A:7:CYS:SG	A:68:CYS:SG	oxidized, CA 52.441, CB 36.873 ppm	oxidized, CA 52.455, CB 38.185 ppm	2.025
A:14:CYS:SG	A:62:CYS:SG	oxidized, CA 54.065, CB 38.819 ppm	oxidized, CA 54.447, CB 38.188 ppm	2.026
A:15:CYS:SG	A:48:CYS:SG	oxidized, CA 55.169, CB 46.628 ppm	oxidized, CA 56.26, CB 43.981 ppm	2.024
A:69:CYS:SG	A:81:CYS:SG	oxidized, CA 54.236, CB 48.879 ppm	oxidized, CA 54.153, CB 45.621 ppm	2.022

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--------
GSGSSQCNAGPVQCCNTLTSASNSQAAGLIQQLGLSGVGANVPVGINCNPITGIGAGSGSSCNANPACCDNVYTNGLGVQCNPINVNL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSGSSQCNAGPVQCCNTLTSASNSQAAGLIQQLGLSGVGANVPVGINCNPITGIGAGSGSSCNANPACCDNVYTNGLGVQCNPINVNL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	88	0	0	100.0

Content subtype: combined_30301_5w0y.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	841		100.0 (chain: A, length: 88)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1638 (1)	noe	97.7 (chain: A, length: 88)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	50 (1)	hbond	39.8 (chain: A, length: 88)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	124 (124)	.	94.3 (chain: A, length: 88)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 421
  - ¹³C chemical shifts: 320
  - ¹⁵N chemical shifts: 100
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	439	421	95.9
¹³C chemical shifts	321	320	99.7
¹⁵N chemical shifts	102	100	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	185	181	97.8
¹³C chemical shifts	176	175	99.4
¹⁵N chemical shifts	83	81	97.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	254	240	94.5
¹³C chemical shifts	145	145	100.0
¹⁵N chemical shifts	19	19	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	48	48	100.0
¹³C chemical shifts	48	48	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0
¹³C chemical shifts	4	4	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 97.7%
- Total number of restraints: 1638
- Weight of restraints: 1.0 (1638)
- Potential type of restraints: square-well-parabolic (1638)
- Range of distance target values: 1.52, 3.81 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 39.8%
  - Total number of restraints: 50
  - Weight of restraints: 1.0 (50)
  - Potential type of restraints: square-well-parabolic (50)
  - Range of distance target values: 2.21, 3.22 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 94.3%
- Total number of restraints: 124
- Total number of restraints per polymer type: 124
- Weight of restraints: 1.0 (124)
- Potential type of restraints: square-well-parabolic (124)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Hydophobin

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Found 1 Document (0.578 seconds)

BMRB: 30301

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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NMR combined restraints 5 contents Detail