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Found 1 Document (0.549 seconds)

BMRB: 30821

7KWI

Solution Structure of the R2ab Repeat Domain from Staph. epidermidis Autolysin (AtlE)

Authors

Yadav, R., Perera, Y.R., Fitzkee, N.C.

Assembly

Bifunctional autolysin (E.C.3.5.1.28,3.2.1.96)

Entity

1. Bifunctional autolysin (E.C.3.5.1.28,3.2.1.96) (polymer, Thiol state: not present), 152 monomers, 16720.50 Da Detail

NNQLTVTNNS GVAQINAKNS GLYTTVYDTK GKTTNQIQRT LSVTKAATLG DKKFYLVGDY NTGTNYGWVK QDEVIYNTAK SPVKINQTYN VKPGVKLHTV PWGTYNQVAG TVSGKGDQTF KATKQQQIDK ATYLYGTVNG KSGWISKYYL TA

Formula weight

16720.5 Da

Source organism

Staphylococcus epidermidis

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.0 %, Completeness: 85.0 %, Completeness (bb): 96.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.0 % (1500 of 1765)	82.8 % (752 of 908)	88.5 % (601 of 679)	82.6 % (147 of 178)
Backbone	96.4 % (873 of 906)	96.8 % (306 of 316)	96.1 % (424 of 441)	96.0 % (143 of 149)
Sidechain	76.0 % (757 of 996)	75.0 % (444 of 592)	82.7 % (310 of 375)	10.3 % (3 of 29)
Aromatic	53.8 % (84 of 156)	70.5 % (55 of 78)	38.7 % (29 of 75)	0.0 % (0 of 3)
Methyl	91.4 % (159 of 174)	92.0 % (80 of 87)	90.8 % (79 of 87)

1. entity 1

NNQLTVTNNS GVAQINAKNS GLYTTVYDTK GKTTNQIQRT LSVTKAATLG DKKFYLVGDY NTGTNYGWVK QDEVIYNTAK SPVKINQTYN VKPGVKLHTV PWGTYNQVAG TVSGKGDQTF KATKQQQIDK ATYLYGTVNG KSGWISKYYL TA

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-15N] Autolysin repeat domain (R2ab) of Staphylococcus epidermidis, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % w/v sodium azide, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	Autolysin repeat domain (R2ab)	[U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	0.02 % w/v

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-15N];[U-13C] Autolysin repeat domain (R2ab) of Staphylococcus epidermidis, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % w/v sodium azide, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-15N];[U-13C] Autolysin repeat domain (R2ab) of Staphylococcus epidermidis, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % w/v sodium azide, 100% D2O

#	Name	Isotope labeling	Concentration
9	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	50 mM
12	sodium azide	natural abundance	0.02 % w/v

Release date

2020-12-27

Citation

Solution Structure of the R2ab Repeat Domain from Staph. epidermidis Autolysin (AtlE)
Perera, Y.R., Yadav, R., South, T.M., McConnell, K.D., Fitzkee, N.C.

Related entities 1. Bifunctional autolysin (E.C.3.5.1.28,3.2.1.96), : 1 : 2 : 1 : 37 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-15N] Autolysin repeat domain (R2ab) of Staphylococcus epidermidis, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % w/v sodium azide, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	Autolysin repeat domain (R2ab)	[U-15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	sodium azide	natural abundance	0.02 % w/v

2 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-15N];[U-13C] Autolysin repeat domain (R2ab) of Staphylococcus epidermidis, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % w/v sodium azide, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

3 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

4 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

5 3D HN(CO)CA

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

6 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

7 3D HBHA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

8 3D H(CCCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

9 3D (H)C(CCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

10 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
5	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	sodium azide	natural abundance	0.02 % w/v

11 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III HD - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-15N];[U-13C] Autolysin repeat domain (R2ab) of Staphylococcus epidermidis, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % w/v sodium azide, 100% D2O

#	Name	Isotope labeling	Concentration
9	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	50 mM
12	sodium azide	natural abundance	0.02 % w/v

12 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III HD - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
9	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	50 mM
12	sodium azide	natural abundance	0.02 % w/v

13 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III HD - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
9	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	50 mM
12	sodium azide	natural abundance	0.02 % w/v

14 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III HD - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
9	Autolysin repeat domain (R2ab)	[U-15N; U-13C]	0.5 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	50 mM
12	sodium azide	natural abundance	0.02 % w/v

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30821_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: bmr30821_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1633		98.0 (chain: 1, length: 152)
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: 152, Sequence coverage: 98.0%
- Total number of assignments
  - ¹H chemical shifts: 894
  - ¹³C chemical shifts: 598
  - ¹⁵N chemical shifts: 141
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Tautomeric state of HIS
- 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)
34	THR	HG1	1.107

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	908	739	81.4
¹³C chemical shifts	679	598	88.1
¹⁵N chemical shifts	178	141	79.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	316	305	96.5
¹³C chemical shifts	304	290	95.4
¹⁵N chemical shifts	149	141	94.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	592	434	73.3
¹³C chemical shifts	375	308	82.1
¹⁵N chemical shifts	29	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	87	77	88.5
¹³C chemical shifts	87	76	87.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	78	55	70.5
¹³C chemical shifts	75	29	38.7
¹⁵N chemical shifts	3	0	0.0

Keywords HYDROLASE, SH3B fold, extracellular, surface binding

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Found 1 Document (0.549 seconds)

BMRB: 30821

Sample #1

Sample #2

Sample #3

Related entities 1. Bifunctional autolysin (E.C.3.5.1.28,3.2.1.96), : 1 : 2 : 1 : 37 entities Detail

Experiments performed 14 experiments Detail

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Chemical shift validation 3 contents Detail