BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	90.1 % (1016 of 1128)	89.1 % (508 of 570)	91.0 % (405 of 445)	91.2 % (103 of 113)
Backbone	95.9 % (608 of 634)	95.5 % (211 of 221)	96.1 % (296 of 308)	96.2 % (101 of 105)
Sidechain	84.7 % (500 of 590)	85.1 % (297 of 349)	86.3 % (201 of 233)	25.0 % (2 of 8)
Aromatic	30.6 % (22 of 72)	33.3 % (12 of 36)	27.8 % (10 of 36)
Methyl	100.0 % (140 of 140)	100.0 % (70 of 70)	100.0 % (70 of 70)

1. CsgH

MVQCEVEAAV SGGHVTLQGV ITAVRDGAGS YKLAVDKAGA AGTSRIKQAG AFTAIAEQRV TVGNVVLDYS SANRYAARLD VSFGSVTIQC NLDPETVKLE HHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	CsgH	[U-98% 13C; U-98% 15N]	400 uM
7	sodium chloride	natural abundance	150 mM
8	MES	natural abundance	10 mM
9	D2O	[U-2H]	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	na	methyl carbons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	4.83 ppm	internal	direct	1.0
¹⁵N	na	nitrogen	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.08 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	na	methyl carbons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	4.83 ppm	internal	direct	1.0
¹⁵N	na	nitrogen	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.08 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	na	methyl carbons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	4.83 ppm	internal	direct	1.0
¹⁵N	na	nitrogen	0.0 ppm	na	indirect	0.1013291

Referencing offset: -0.08 ppm, Outliers: 3 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	na	methyl carbons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	4.83 ppm	internal	direct	1.0
¹⁵N	na	nitrogen	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.78 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N59, Strand ID: A Detail

Release date

2016-05-22

Citation

Electrostatically-guided inhibition of Curli amyloid nucleation by the CsgC-like family of chaperones
Taylor, J.D., Hawthorne, W.J., Fletcher, C., Lo, J., Koch, M., Darvill, N., Scull, N., Escalera-Maurer, A., Sefer, L., Wenman, R., Lambert, S., Xu, Y., Turner, B., Kazarian, S.G., Bubeck, D., de Simone, A., Knowles, T.P.J., Matthews, S.J.
Sci. Rep. (2016), 6, 24656-24656, PubMed 27098162 , DOI 10.1038/srep24656 , Abstract

Related entities 1. R. palustris CsgH, : 1 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

2 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

4 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

5 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

7 3D CC(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

9 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	CsgH	[U-98% 13C; U-98% 15N]	400 uM
7	sodium chloride	natural abundance	150 mM
8	MES	natural abundance	10 mM
9	D2O	[U-2H]	100 %

10 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	CsgH	[U-98% 13C; U-98% 15N]	400 uM
7	sodium chloride	natural abundance	150 mM
8	MES	natural abundance	10 mM
9	D2O	[U-2H]	100 %

11 3D 1H-13C NOESY

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	CsgH	[U-98% 13C; U-98% 15N]	400 uM
7	sodium chloride	natural abundance	150 mM
8	MES	natural abundance	10 mM
9	D2O	[U-2H]	100 %

12 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 292 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CsgH	[U-98% 13C; U-98% 15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	MES	natural abundance	10 mM
4	D2O	[U-2H]	10 %
5	H2O	natural abundance	90 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25700_2n59.nef
Input source #2: Coordindates	2n59.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:4:CYS:SG	A:90:CYS:SG	oxidized, CA 53.402, CB 45.525 ppm	oxidized, CA 54.874, CB 50.267 ppm	2.033

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-------100
MVQCEVEAAVSGGHVTLQGVITAVRDGAGSYKLAVDKAGAAGTSRIKQAGAFTAIAEQRVTVGNVVLDYSSANRYAARLDVSFGSVTIQCNLDPETVKLE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MVQCEVEAAVSGGHVTLQGVITAVRDGAGSYKLAVDKAGAAGTSRIKQAGAFTAIAEQRVTVGNVVLDYSSANRYAARLDVSFGSVTIQCNLDPETVKLE

------
HHHHHH
||||||
HHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	106	0	0	100.0

Content subtype: combined_25700_2n59.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	990		95.3 (chain: A, length: 106)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	1 (1)	noe	1.9 (chain: A, length: 106)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	170 (170)	.	91.5 (chain: A, length: 106)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 95.3%
- Total number of assignments
  - ¹³C chemical shifts: 399
  - ¹H chemical shifts: 492
  - ¹⁵N chemical shifts: 99
- 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 (%)
¹³C chemical shifts	445	399	89.7
¹H chemical shifts	570	492	86.3
¹⁵N chemical shifts	118	99	83.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	212	200	94.3
¹H chemical shifts	221	208	94.1
¹⁵N chemical shifts	105	99	94.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	233	199	85.4
¹H chemical shifts	349	284	81.4
¹⁵N chemical shifts	13	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	71	70	98.6
¹H chemical shifts	71	70	98.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	36	10	27.8
¹H chemical shifts	36	10	27.8

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 1.9%
- Total number of restraints: 1
- Weight of restraints: 1.0 (1)
- Potential type of restraints: square-well-parabolic (1)
- Range of distance target values: 2.02, 2.02 (Å)
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 91.5%
- Total number of restraints: 170
- Total number of restraints per polymer type: 170
- Weight of restraints: 1.0 (170)
- Potential type of restraints: square-well-parabolic (170)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

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BMRB: 25700

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. R. palustris CsgH, : 1 entities Detail

Experiments performed 12 experiments Detail

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NMR combined restraints 4 contents Detail