BMRBj - BMREntryMaster

Found 1 Document (0.601 seconds)

BMRB: 18126

2LR2

Backbone Chemical Shifts of the designed protein Z-L2LBT

Authors

Barb, A.W., Ho, T.G., Prestegard, J.H.

Assembly

Z-L2LBT

Entity

1. Z-L2LBT (polymer, Thiol state: not present), 88 monomers, 9861.429 Da Detail

MGSSHHHHHH SSGVDNKFNK EQQNAFYEIL HLPNLNEEQR NAFIQSLKDD SYIDTNNDGA YEGDELSGSQ SANLLAEAKK LNDAQAPK

Formula weight

9861.429 Da

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 90.9 %, Completeness: 40.6 %, Completeness (bb): 73.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	40.6 % (406 of 999)	17.8 % (93 of 522)	63.2 % (237 of 375)	74.5 % (76 of 102)
Backbone	73.5 % (385 of 524)	44.1 % (79 of 179)	89.2 % (231 of 259)	87.2 % (75 of 86)
Sidechain	17.2 % (96 of 558)	4.1 % (14 of 343)	40.7 % (81 of 199)	6.3 % (1 of 16)
Aromatic	0.0 % (0 of 82)	0.0 % (0 of 41)	0.0 % (0 of 41)
Methyl	25.8 % (17 of 66)	15.2 % (5 of 33)	36.4 % (12 of 33)

1. Z-L2LBT

MGSSHHHHHH SSGVDNKFNK EQQNAFYEIL HLPNLNEEQR NAFIQSLKDD SYIDTNNDGA YEGDELSGSQ SANLLAEAKK LNDAQAPK

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 8.0

#	Name	Isotope labeling	Concentration
1	Z-L2LBT	[U-98% 13C; U-98% 15N]	100.0 ~ 800.0 uM
2	H2O	natural abundance	90 %
3	D2O	[U-2H]	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.07 ppm	internal	indirect	0.2514495
¹H	DSS	methyl protons	0.07 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.07 ppm	internal	indirect	0.1013291

Referencing offset: 0.53 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.07 ppm	internal	indirect	0.2514495
¹H	DSS	methyl protons	0.07 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.07 ppm	internal	indirect	0.1013291

Referencing offset: 0.53 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.07 ppm	internal	indirect	0.2514495
¹H	DSS	methyl protons	0.07 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.07 ppm	internal	indirect	0.1013291

Referencing offset: -0.31 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 2 models in PDB: 2LR2, Strand ID: A Detail

Release date

2012-09-09

Citation

Lanthanide binding and IgG affinity construct: potential applications in solution NMR, MRI, and luminescence microscopy
Barb, A.W., Ho, T., Flanagan-Steet, H., Prestegard, J.H.
Protein Sci. (2012), 21, 1456-1466, PubMed 22851279 , DOI 10.1002/pro.2133 , Abstract

Related entities 1. Z-L2LBT, : 1 : 144 entities Detail

Experiments performed 4 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Dihedral angle restraints	combined_18126_2lr2.nef
Input source #2: Coordindates	2lr2.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--------
MGSSHHHHHHSSGVDNKFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDSYIDTNNDGAYEGDELSGSQSANLLAEAKKLNDAQAPK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGSSHHHHHHSSGVDNKFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDSYIDTNNDGAYEGDELSGSQSANLLAEAKKLNDAQAPK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	88	0	0	100.0

Content subtype: combined_18126_2lr2.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	369		87.5 (chain: A, length: 88)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	114 (114)	.	76.1 (chain: A, length: 88)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 87.5%
- Total number of assignments
  - ¹³C chemical shifts: 223
  - ¹H chemical shifts: 73
  - ¹⁵N chemical shifts: 73
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	375	223	59.5
¹H chemical shifts	522	73	14.0
¹⁵N chemical shifts	103	73	70.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	176	150	85.2
¹H chemical shifts	179	73	40.8
¹⁵N chemical shifts	86	73	84.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	199	73	36.7
¹H chemical shifts	343	0	0.0
¹⁵N chemical shifts	17	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	34	8	23.5
¹H chemical shifts	34	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	41	0	0.0
¹H chemical shifts	41	0	0.0

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 76.1%
- Total number of restraints: 114
- Total number of restraints per polymer type: 114
- Weight of restraints: 1.0 (114)
- Potential type of restraints: square-well-parabolic (114)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

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Found 1 Document (0.601 seconds)

BMRB: 18126

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Z-L2LBT, : 1 : 144 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail