BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	74.7 % (594 of 795)	70.1 % (295 of 421)	80.7 % (238 of 295)	77.2 % (61 of 79)
Backbone	89.1 % (369 of 414)	84.5 % (120 of 142)	92.6 % (188 of 203)	88.4 % (61 of 69)
Sidechain	64.3 % (287 of 446)	62.7 % (175 of 279)	71.3 % (112 of 157)	0.0 % (0 of 10)
Aromatic	33.3 % (8 of 24)	66.7 % (8 of 12)	0.0 % (0 of 12)
Methyl	66.7 % (44 of 66)	69.7 % (23 of 33)	63.6 % (21 of 33)

1. entity 1

TKQKEAVNDK GKAAVVKVVE SQAELYSLEK NEDASLRKLQ ADGRITEEQA KAYKEYNDKN GGANRKVND

Show sample condition

Sample #1

Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

Sample #2

Solvent system 80% H2O, 20%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 500 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 4 % Hexanol/PEG, 80% H2O, 20%D20

#	Name	Isotope labeling	Concentration
5	ComGC	[U-13C; U-15N]	500 uM
6	DSS	natural abundance	0.25 mM
7	Hexanol/PEG	natural abundance	4 %
8	NaCl	natural abundance	50 mM
9	Tris	natural abundance	50 mM

LACS Plot; CA

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

Referencing offset: 0.14 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 0.14 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: 0.13 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: -0.31 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5NCA, Strand ID: A Detail

Release date

2017-06-25

Citation

Structure of the competence pilus major pilin ComGC in Streptococcus pneumoniae
Muschiol, S., Erlendsson, S., Aschtgen, M.S., Oliveira, V., Schmieder, P., de Lichtenberg, C., Teilum, K., Boesen, T., Akbey, U., Henriques-Normark, B.
J. Biol. Chem. (2017), 292, 14134-14146, PubMed 28659339 , DOI 10.1074/jbc.M117.787671 , Abstract

Related entities 1. Competence protein ComGC, : 3 entities Detail

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

2 2D 1H-13C HSQC

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

3 HSQC IPAP

Instrument

Varian DD2 - 800 MHz

Sample

State anisotropic, Solvent system 80% H2O, 20%D20, Pressure 1 Pa, Temperature 298 K, pH 7.5, Details 500 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 4 % Hexanol/PEG, 80% H2O, 20%D20

#	Name	Isotope labeling	Concentration
5	ComGC	[U-13C; U-15N]	500 uM
6	DSS	natural abundance	0.25 mM
7	Hexanol/PEG	natural abundance	4 %
8	NaCl	natural abundance	50 mM
9	Tris	natural abundance	50 mM

4 CC_CO_NH

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

5 HCC_CO_NH

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

6 3D CBCA(CO)NH

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

7 3D HNCACB

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

8 3D HN(CO)CA

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

9 3D HNCA

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

10 3D HN(CA)CO

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

11 3D HNCO

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

12 3D 1H-15N NOESY

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

13 15N-TOCSY-HSQC

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

14 13C-TOCSY-HSQC

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

15 3D HCCH-TOCSY

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

16 3D 1H-13C NOESY

Instrument

Bruker AVIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	ComGC	[U-13C; U-15N]	900 uM
2	DSS	natural abundance	0.25 mM
3	NaCl	natural abundance	50 mM
4	Tris	natural abundance	50 mM

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_34112_5nca.nef
Input source #2: Coordindates	5nca.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

40-------50--------60--------70--------80--------90-------100--------
TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND
--------10--------20--------30--------40--------50--------60---------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	69	0	0	100.0

Content subtype: combined_34112_5nca.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	593		98.6 (chain: A, length: 69)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	550 (1)	noe	95.7 (chain: A, length: 69)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	106 (106)	.	87.0 (chain: A, length: 69)
2	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	106 (106)	.	87.0 (chain: A, length: 69)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_3	OK	41 (41)	.	59.4 (chain: A, length: 69)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 98.6%
- Total number of assignments
  - ¹H chemical shifts: 296
  - ¹³C chemical shifts: 236
  - ¹⁵N chemical shifts: 61
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
60	SER	HG	4.928

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	421	295	70.1
¹³C chemical shifts	295	236	80.0
¹⁵N chemical shifts	82	61	74.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	142	122	85.9
¹³C chemical shifts	138	125	90.6
¹⁵N chemical shifts	69	61	88.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	279	173	62.0
¹³C chemical shifts	157	111	70.7
¹⁵N chemical shifts	13	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	33	23	69.7
¹³C chemical shifts	33	20	60.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	8	66.7
¹³C chemical shifts	12	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 95.7%
- Total number of restraints: 550
- Weight of restraints: 1.0 (550)
- Potential type of restraints: square-well-parabolic (550)
- Range of distance target values: 1.28, 2.75 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 87.0%
- Total number of restraints: 106
- Total number of restraints per polymer type: 106
- Weight of restraints: 1.0 (106)
- Potential type of restraints: square-well-parabolic (106)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
- Saveframe: CNS/XPLOR_dihedral_5
  - Status: OK
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 87.0%
  - Total number of restraints: 106
  - Total number of restraints per polymer type: 106
  - Weight of restraints: 1.0 (106)
  - Potential type of restraints: square-well-parabolic (106)
  - Plot of Phi-Psi angle restraints
  - Dihedral angle restraints per residue
    - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 59.4%
- Total number of restraints: 41
- Potential type of restraints: undefined (41)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords ComGC, Pilin, Streptococcus pneumoniae Type IV competence pilin, Type IV pilin, structural protein

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BMRB: 34112

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Competence protein ComGC, : 3 entities Detail

Experiments performed 16 experiments Detail

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NMR combined restraints 6 contents Detail