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BMRB: 18047

2LLG

NMR structure of the protein NP_814968.1 from Enterococcus faecalis

Authors

Susac, L., Serrano, P., Geralt, M., Mohanty, B., JCSG, J., Wuthrich, K.

Assembly

NP 814968.1

Entity

1. NP 814968.1 (polymer, Thiol state: not present), 143 monomers, 16314.27 Da Detail

MDEVLATSIG TYENRTLLVP DGRLALTALH KGKDYQGKPM FYVLFELTNT TEKTQNIQLM IQSFMEVSQT VHGKAQNLQY AVLTDSPFQD KLDRLADEIN PGETIQGAYP YEFINENKPV HFKFRDRLLS LDEPIASEEI TIT

Formula weight

16314.27 Da

Source organism

Enterococcus faecalis

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.5 %, Completeness: 84.9 %, Completeness (bb): 79.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.9 % (1445 of 1702)	91.7 % (811 of 884)	74.0 % (493 of 666)	92.8 % (141 of 152)
Backbone	79.0 % (667 of 844)	92.3 % (264 of 286)	65.9 % (278 of 422)	91.9 % (125 of 136)
Sidechain	91.2 % (907 of 994)	91.5 % (547 of 598)	90.5 % (344 of 380)	100.0 % (16 of 16)
Aromatic	89.2 % (116 of 130)	90.8 % (59 of 65)	87.7 % (57 of 65)
Methyl	87.6 % (149 of 170)	88.2 % (75 of 85)	87.1 % (74 of 85)

1. NP 814968.1

MDEVLATSIG TYENRTLLVP DGRLALTALH KGKDYQGKPM FYVLFELTNT TEKTQNIQLM IQSFMEVSQT VHGKAQNLQY AVLTDSPFQD KLDRLADEIN PGETIQGAYP YEFINENKPV HFKFRDRLLS LDEPIASEEI TIT

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	NP_814968.1	[U-95% 13C; U-95% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

LACS Plot; CA

Referencing offset: 0.04 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: 0.04 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.05 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2011-11-27

Citation

NMR structure of the protein NP_814968.1 from Enterococcus faecalis
Susac, L., Serrano, P., Geralt, M., Mohanty, B., Wuthrich, K.
Not known

Related entities 1. NP 814968.1, : 1 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	NP_814968.1	[U-95% 13C; U-95% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

2 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	NP_814968.1	[U-95% 13C; U-95% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

3 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	NP_814968.1	[U-95% 13C; U-95% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

4 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	NP_814968.1	[U-95% 13C; U-95% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

5 4D APSY HACANH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	NP_814968.1	[U-95% 13C; U-95% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

6 5D APSY CBCACONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	NP_814968.1	[U-95% 13C; U-95% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

7 5D APSY HACACONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	NP_814968.1	[U-95% 13C; U-95% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM
5	H2O	natural abundance		95 %
6	D2O	natural abundance		5 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18047_2llg.nef
Input source #2: Coordindates	2llg.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

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

-------110-------120-------130-------140---
PGETIQGAYPYEFINENKPVHFKFRDRLLSLDEPIASEEITIT
|||||||||||||||||||||||||||||||||||||||||||
PGETIQGAYPYEFINENKPVHFKFRDRLLSLDEPIASEEITIT

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	143	0	0	100.0

Content subtype: combined_18047_2llg.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1454		97.2 (chain: A, length: 143)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	2690 (1)	noe	97.9 (chain: A, length: 143)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 143, Sequence coverage: 97.2%
- Total number of assignments
  - ¹H chemical shifts: 824
  - ¹³C chemical shifts: 484
  - ¹⁵N chemical shifts: 146
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 143, Sequence coverage: 97.9%
- Total number of restraints: 2690
- Weight of restraints: 1.0 (2690)
- Potential type of restraints: upper-bound-parabolic (2690)
- Range of distance target values: 2.4, 5.5 (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

Keywords Gut microbiome secreted protein