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Found 1 Document (0.516 seconds)

BMRB: 34439

6SZC

NMR structure of repeat domain 13 of the fibrillar adhesin CshA from Streptococcus gordonii.

Authors

Higman, V.A., Back, C., Crump, M.P., Race, P.

Assembly

Surface-associated protein CshA

Entity

1. Surface-associated protein CshA (polymer), 118 monomers, 12466.61 Da Detail

MAHHHHHHSS GLEVLFQGPT GTGATSTGPQ GLPQTGTPTF QGGDPLVPID ETVEPTFEDG SKEKTIPGQG TYTIVPDGTV TFTPDKQFVG KPDPVTVKRV DKNGTPVTAT YSPEFTKV

Formula weight

12466.61 Da

Source organism

Streptococcus gordonii str. Challis substr. CH1

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 67.8 %, Completeness: 63.4 %, Completeness (bb): 64.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	63.4 % (820 of 1294)	64.1 % (427 of 666)	62.5 % (323 of 517)	63.1 % (70 of 111)
Backbone	64.1 % (436 of 680)	65.4 % (155 of 237)	63.1 % (214 of 339)	64.4 % (67 of 104)
Sidechain	62.9 % (451 of 717)	63.4 % (272 of 429)	62.6 % (176 of 281)	42.9 % (3 of 7)
Aromatic	44.0 % (44 of 100)	46.0 % (23 of 50)	42.0 % (21 of 50)
Methyl	74.6 % (88 of 118)	76.3 % (45 of 59)	72.9 % (43 of 59)

1. Surface-associated protein CshA

MAHHHHHHSS GLEVLFQGPT GTGATSTGPQ GLPQTGTPTF QGGDPLVPID ETVEPTFEDG SKEKTIPGQG TYTIVPDGTV TFTPDKQFVG KPDPVTVKRV DKNGTPVTAT YSPEFTKV

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	CshA_RD13	[U-15N]	20 mg/mL
2	sodium chloride	natural abundance	50 mM
3	potassium phosphate	natural abundance	20 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 100% D2O

#	Name	Isotope labeling	Concentration
7	CshA_RD13	[U-15N]	20 mg/mL
8	sodium chloride	natural abundance	50 mM
9	potassium phosphate	natural abundance	20 mM

Protein Blocks Logo

Calculated from 15 models in PDB: 6SZC, Strand ID: A Detail

Release date

2019-10-24

Citation

The streptococcal multidomain fibrillar adhesin CshA has an elongated polymeric architecture
Back, C.R., Higman, V.A., LeVay, K., Patel, V.V., Parnell, A.E., Frankel, D., Jenkinson, H.F., Burston, S.G., Crump, M.P., Nobbs, A.H., Race, P.R.
J. Biol. Chem. (2020), 295, 6689-6699, PubMed 32229583 , DOI 10.1074/jbc.RA119.011719 , Abstract

Related entities 1. Surface-associated protein CshA, : 1 : 7 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	CshA_RD13	[U-15N]	20 mg/mL
2	sodium chloride	natural abundance	50 mM
3	potassium phosphate	natural abundance	20 mM

2 3D HNCACB

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

3 3D CBCA(CO)NH

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

4 3D HNCA

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

5 3D HNHA

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
1	CshA_RD13	[U-15N]	20 mg/mL
2	sodium chloride	natural abundance	50 mM
3	potassium phosphate	natural abundance	20 mM

6 3D HN(CO)CA

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

7 3D HNCO

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

8 HN(CA)CO

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

9 3D C(CO)NH

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

10 3D HCCH-TOCSY

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

11 15N TOCSY-HSQC

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
1	CshA_RD13	[U-15N]	20 mg/mL
2	sodium chloride	natural abundance	50 mM
3	potassium phosphate	natural abundance	20 mM

12 15N NOESY-HSQC

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
1	CshA_RD13	[U-15N]	20 mg/mL
2	sodium chloride	natural abundance	50 mM
3	potassium phosphate	natural abundance	20 mM

13 13C NOESY-HSQC

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

14 13C NOESY-HSQC aromatic

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

15 15N NOESY-HSQC

Instrument

Varian INOVA - 900 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

16 13C NOESY-HSQC

Instrument

Varian INOVA - 900 MHz with cryogenic cold probe

Sample

#	Name	Isotope labeling	Concentration
4	CshA_RD13	[U-13C; U-15N]	20 mg/mL
5	sodium chloride	natural abundance	50 mM
6	potassium phosphate	natural abundance	20 mM

17 2D 1H-15N HSQC

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 100% D2O

#	Name	Isotope labeling	Concentration
7	CshA_RD13	[U-15N]	20 mg/mL
8	sodium chloride	natural abundance	50 mM
9	potassium phosphate	natural abundance	20 mM

18 2D 1H-1H TOCSY

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 100% D2O

#	Name	Isotope labeling	Concentration
7	CshA_RD13	[U-15N]	20 mg/mL
8	sodium chloride	natural abundance	50 mM
9	potassium phosphate	natural abundance	20 mM

19 2D 1H-1H NOESY

Instrument

Varian VNMRS - 600 MHz with cryogenic cold probe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate, 100% D2O

#	Name	Isotope labeling	Concentration
7	CshA_RD13	[U-15N]	20 mg/mL
8	sodium chloride	natural abundance	50 mM
9	potassium phosphate	natural abundance	20 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34439_3.str
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

Content subtype: bmr34439_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	853		61.0 (chain: 1, length: 118)
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: 118, Sequence coverage: 61.0%
- Total number of assignments
  - ¹H chemical shifts: 483
  - ¹³C chemical shifts: 309
  - ¹⁵N chemical shifts: 61
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
56	THR	HG1	5.019

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	666	398	59.8
¹³C chemical shifts	517	309	59.8
¹⁵N chemical shifts	112	61	54.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	237	136	57.4
¹³C chemical shifts	236	138	58.5
¹⁵N chemical shifts	104	59	56.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	429	262	61.1
¹³C chemical shifts	281	171	60.9
¹⁵N chemical shifts	8	2	25.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	60	42	70.0
¹³C chemical shifts	60	41	68.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	23	46.0
¹³C chemical shifts	50	21	42.0

Keywords Adhesin, Fibril, Novel, Repeat domain, Streptococcus, cell adhesion

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Found 1 Document (0.516 seconds)

BMRB: 34439

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Related entities 1. Surface-associated protein CshA, : 1 : 7 entities Detail

Experiments performed 19 experiments Detail

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Chemical shift validation 3 contents Detail