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Found 1 Document (0.842 seconds)

BMRB: 15542

2JWY

SOLUTION NMR STRUCTURE OF UNCHARACTERIZED LIPOPROTEIN yajI FROM Escherichia coli: NORTHEAST STRUCTURAL GENOMICS TARGET ER540

Authors

Liu, G., Xiao, R., Chen, C., Liu, J., Baran, M.C., Swapna, G., Acton, T.C., Rost, B.T., Montelione, G.T.

Assembly

yajI

Entity

1. yajI (polymer, Thiol state: all free), 168 monomers, 18574.73 Da Detail

MVQQSEVRQM KHSVSTLNQE MTQLNQETVK ITQQNRLNAK SSSGVYLLPG AKTPARLESQ IGTLRMSLVN ITPDADGTTL TLRIQGESND PLPAFSGTVE YGQIQGTIDN FQEINVQNQL INAPASVLAP SDVDIPLQLK GISVDQLGFV RIHDIQPVMQ LEHHHHHH

Formula weight

18574.73 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.4 %, Completeness: 88.3 %, Completeness (bb): 83.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.3 % (1708 of 1935)	96.3 % (970 of 1007)	75.1 % (556 of 740)	96.8 % (182 of 188)
Backbone	83.2 % (824 of 990)	97.6 % (329 of 337)	68.8 % (340 of 494)	97.5 % (155 of 159)
Sidechain	93.6 % (1032 of 1103)	94.8 % (635 of 670)	91.6 % (370 of 404)	93.1 % (27 of 29)
Aromatic	53.8 % (42 of 78)	66.7 % (26 of 39)	41.0 % (16 of 39)
Methyl	98.1 % (204 of 208)	98.1 % (102 of 104)	98.1 % (102 of 104)

1. Lipoprotein yajI

MVQQSEVRQM KHSVSTLNQE MTQLNQETVK ITQQNRLNAK SSSGVYLLPG AKTPARLESQ IGTLRMSLVN ITPDADGTTL TLRIQGESND PLPAFSGTVE YGQIQGTIDN FQEINVQNQL INAPASVLAP SDVDIPLQLK GISVDQLGFV RIHDIQPVMQ LEHHHHHH

Show sample condition

Sample #1

Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	Lipoprotein yajI	[U-100% 13C; U-100% 15N]		1.77 mM

Sample #2

Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
2	Lipoprotein yajI	[U-10% 13C; U-99% 15N]		0.77 mM

LACS Plot; CA

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

Referencing offset: 0.17 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 0.17 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.1 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2007-11-08

Citation

SOLUTION NMR STRUCTURE OF UNCHARACTERIZED LIPOPROTEIN yajI FROM Escherichia coli
Liu, G., Xiao, R., Swapna, G., Acton, T.C., Montelione, G.T.

Related entities 1. yajI, : 1 : 2 entities Detail

Experiments performed 8 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_15542_2jwy.nef
Input source #2: Coordindates	2jwy.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
MVQQSEVRQMKHSVSTLNQEMTQLNQETVKITQQNRLNAKSSSGVYLLPGAKTPARLESQIGTLRMSLVNITPDADGTTLTLRIQGESNDPLPAFSGTVE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MVQQSEVRQMKHSVSTLNQEMTQLNQETVKITQQNRLNAKSSSGVYLLPGAKTPARLESQIGTLRMSLVNITPDADGTTLTLRIQGESNDPLPAFSGTVE

-------110-------120-------130-------140-------150-------160--------
YGQIQGTIDNFQEINVQNQLINAPASVLAPSDVDIPLQLKGISVDQLGFVRIHDIQPVMQLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
YGQIQGTIDNFQEINVQNQLINAPASVLAPSDVDIPLQLKGISVDQLGFVRIHDIQPVMQLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	168	0	0	100.0

Content subtype: combined_15542_2jwy.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1678		98.8 (chain: A, length: 168)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	6438 (1)	noe	97.6 (chain: A, length: 168)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	92 (1)	hbond	38.7 (chain: A, length: 168)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 168, Sequence coverage: 98.8%
- Total number of assignments
  - ¹H chemical shifts: 961
  - ¹³C chemical shifts: 535
  - ¹⁵N chemical shifts: 182
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
59	SER	HG	5.87

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1007	960	95.3
¹³C chemical shifts	740	535	72.3
¹⁵N chemical shifts	194	182	93.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	337	328	97.3
¹³C chemical shifts	336	164	48.8
¹⁵N chemical shifts	159	154	96.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	670	632	94.3
¹³C chemical shifts	404	371	91.8
¹⁵N chemical shifts	35	28	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	109	104	95.4
¹³C chemical shifts	109	104	95.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	26	66.7
¹³C chemical shifts	39	16	41.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 168, Sequence coverage: 97.6%
- Total number of restraints: 6438
- Weight of restraints: 1.0 (6438)
- Potential type of restraints: square-well-parabolic (6438)
- Range of distance target values: 2.05, 4.64 (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
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 168, Sequence coverage: 38.7%
  - Total number of restraints: 92
  - Weight of restraints: 1.0 (92)
  - Potential type of restraints: square-well-parabolic (92)
  - Range of distance target values: 1.9, 2.4 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

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Found 1 Document (0.842 seconds)

BMRB: 15542

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. yajI, : 1 : 2 entities Detail

Experiments performed 8 experiments Detail

Instrument

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NMR combined restraints 4 contents Detail