BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	73.4 % (713 of 971)	76.6 % (376 of 491)	63.0 % (237 of 376)	96.2 % (100 of 104)
Backbone	81.2 % (445 of 548)	96.3 % (182 of 189)	65.4 % (176 of 269)	96.7 % (87 of 90)
Sidechain	69.3 % (352 of 508)	64.2 % (194 of 302)	75.5 % (145 of 192)	92.9 % (13 of 14)
Aromatic	6.5 % (3 of 46)	8.7 % (2 of 23)	0.0 % (0 of 22)	100.0 % (1 of 1)
Methyl	75.0 % (84 of 112)	80.4 % (45 of 56)	69.6 % (39 of 56)

1. entity

MPAALVSISV SPTNSTVAKG LQENFKATGI FTDNSNSDIT DQVTWDSSNT DILSISNASD SHGLASTLNQ GNVKVTASIG GIQGSTDFKV TQ

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-13C; U-15N]		0.5 mM
2	sodium chloride	natural abundance		100 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	direct	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	direct	0.0

Referencing offset: 0.92 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	direct	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	direct	0.0

Referencing offset: 0.92 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	direct	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	direct	0.0

Referencing offset: -0.12 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N7S, Strand ID: A Detail

Release date

2015-10-18

Citation

Solution structure of leptospiral LigA4 Big domain
Mei, S., Zhang, J., Zhang, X., Tu, X.
Biochem. Biophys. Res. Commun. (2015), 467, 288-292, PubMed 26449456 , DOI 10.1016/j.bbrc.2015.09.170 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 25600 released on 2015-06-14
Title Solution structure of LigA4 Big domain

Related entities 1. Leptospiral LigA4 Big Domain, : 1 : 1 : 3 entities Detail

Experiments performed 1 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25819_2n7s.nef
Input source #2: Coordindates	2n7s.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--
MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	92	0	0	100.0

Content subtype: combined_25819_2n7s.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	706		98.9 (chain: A, length: 92)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	834 (1)	noe	98.9 (chain: A, length: 92)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	8 (1)	hbond	4.3 (chain: A, length: 92)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	111 (111)	.	90.2 (chain: A, length: 92)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 98.9%
- Total number of assignments
  - ¹H chemical shifts: 373
  - ¹³C chemical shifts: 233
  - ¹⁵N chemical shifts: 100
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	491	371	75.6
¹³C chemical shifts	376	233	62.0
¹⁵N chemical shifts	104	100	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	189	183	96.8
¹³C chemical shifts	184	88	47.8
¹⁵N chemical shifts	90	87	96.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	302	188	62.3
¹³C chemical shifts	192	145	75.5
¹⁵N chemical shifts	14	13	92.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	43	75.4
¹³C chemical shifts	57	39	68.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	23	2	8.7
¹³C chemical shifts	22	0	0.0
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 98.9%
- Total number of restraints: 834
- Weight of restraints: 1.0 (834)
- Potential type of restraints: square-well-parabolic (834)
- Range of distance target values: 2.8, 4.15 (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: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 4.3%
  - Total number of restraints: 8
  - Weight of restraints: 1.0 (8)
  - Potential type of restraints: square-well-parabolic (8)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 92, Sequence coverage: 90.2%
- Total number of restraints: 111
- Total number of restraints per polymer type: 111
- Weight of restraints: 1.0 (111)
- Potential type of restraints: square-well-parabolic (111)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords PDZ

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Found 1 Document (0.563 seconds)

BMRB: 25819

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Leptospiral LigA4 Big Domain, : 1 : 1 : 3 entities Detail

Experiments performed 1 experiments Detail

Instrument

Sample

NMR combined restraints 5 contents Detail