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Found 1 Document (0.584 seconds)

BMRB: 15689

2K25

Automated NMR Structure of the UBB by FAPSY

Authors

Lee, W., Jung, J., Lee, W.

Assembly

UBB

Entity

1. UBB (polymer, Thiol state: unknown), 103 monomers, 11521.82 Da Detail

GSLVPRGSMQ IFVKTLTGKT ITLEVEPSDT IENVKAKIQD KEGIPPDQQR LIFAGKQLED GRTLSEYNIQ KESTLHLVLR LRGYADLRED PDRQDHHPGS GAQ

Formula weight

11521.82 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.1 %, Completeness: 77.8 %, Completeness (bb): 81.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	77.8 % (933 of 1199)	82.9 % (524 of 632)	68.5 % (315 of 460)	87.9 % (94 of 107)
Backbone	81.5 % (494 of 606)	95.2 % (199 of 209)	67.3 % (202 of 300)	95.9 % (93 of 97)
Sidechain	77.1 % (530 of 687)	76.8 % (325 of 423)	80.3 % (204 of 254)	10.0 % (1 of 10)
Aromatic	20.8 % (10 of 48)	33.3 % (8 of 24)	8.3 % (2 of 24)
Methyl	93.9 % (107 of 114)	94.7 % (54 of 57)	93.0 % (53 of 57)

1. UBB

GSLVPRGSMQ IFVKTLTGKT ITLEVEPSDT IENVKAKIQD KEGIPPDQQR LIFAGKQLED GRTLSEYNIQ KESTLHLVLR LRGYADLRED PDRQDHHPGS GAQ

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	UBB	[U-98% 13C; U-98% 15N]		1 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: -0.04 ppm, Outliers: 1 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: -0.04 ppm, Outliers: 1 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: 0.02 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K25, Strand ID: A Detail

Release date

2009-05-11

Citation

The Automated Suite for Protein Structure by NMR Spectroscopy
Lee, W., Jung, J., Lee, W.

Related entities 1. UBB, : 10 entities Detail

Experiments performed 8 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Dihedral angle restraints	combined_15689_2k25.nef
Input source #2: Coordindates	2k25.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
GSLVPRGSMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSEYNIQKESTLHLVLRLRGYADLREDPDRQDHHPGS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSLVPRGSMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSEYNIQKESTLHLVLRLRGYADLREDPDRQDHHPGS

---
GAQ
|||
GAQ

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	103	0	0	100.0

Content subtype: combined_15689_2k25.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	895		96.1 (chain: A, length: 103)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	108 (108)	.	72.8 (chain: A, length: 103)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 96.1%
- Total number of assignments
  - ¹H chemical shifts: 509
  - ¹³C chemical shifts: 294
  - ¹⁵N chemical shifts: 92
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
2	SER	HG	5.044

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	632	508	80.4
¹³C chemical shifts	460	294	63.9
¹⁵N chemical shifts	114	92	80.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	209	199	95.2
¹³C chemical shifts	206	99	48.1
¹⁵N chemical shifts	97	92	94.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	423	309	73.0
¹³C chemical shifts	254	195	76.8
¹⁵N chemical shifts	17	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	58	53	91.4
¹³C chemical shifts	58	52	89.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	4	16.7
¹³C chemical shifts	24	0	0.0

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 72.8%
- Total number of restraints: 108
- Total number of restraints per polymer type: 108
- Weight of restraints: 1.0 (108)
- Potential type of restraints: square-well-parabolic (108)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords AUTOMATION, FAPSY, MOAD, MOLYBDOPTERIN

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Found 1 Document (0.584 seconds)

BMRB: 15689

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. UBB, : 10 entities Detail

Experiments performed 8 experiments Detail

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NMR combined restraints 3 contents Detail