BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	73.4 % (1023 of 1394)	69.1 % (502 of 727)	77.5 % (417 of 538)	80.6 % (104 of 129)
Backbone	80.9 % (584 of 722)	78.4 % (200 of 255)	82.8 % (288 of 348)	80.7 % (96 of 119)
Sidechain	67.6 % (526 of 778)	64.0 % (302 of 472)	73.0 % (216 of 296)	80.0 % (8 of 10)
Aromatic	32.6 % (28 of 86)	41.9 % (18 of 43)	23.3 % (10 of 43)
Methyl	85.3 % (116 of 136)	82.4 % (56 of 68)	88.2 % (60 of 68)

1. hPar-3 PDZ2

MRGSHHHHHH HHGSENLYFQ GSYNTKKIGK RLNIQLKKGT EGLGFSITSR DVTIGGSAPI YVKNILPRGA AIQDGRLKAG DRLIEVNGVD LVGKSQEEVV SLLRSTKMEG TVSLLVFRQE D

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM hPar3 PDZ2 (451-549) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride

#	Name	Isotope labeling	Concentration
1	hPar-3 PDZ2	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	sodium azide	natural abundance	0.02 %

LACS Plot; CA

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

Referencing offset: -0.31 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.31 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.11 ppm, Outliers: 3 Detail

LACS Plot; CO

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

Referencing offset: 0.27 ppm, Outliers: 5 Detail

Protein Blocks Logo

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

Release date

2010-01-27

Citation

Rapid, robotic, small-scale protein production for NMR screening and structure determination
Jensen, D.R., Woytovich, C., Li, M., Duvnjak, P., Cassidy, M.S., Frederick, R.O., Bergeman, L.F., Peterson, F.C., Volkman, B.F.
Protein Sci. (2010), 19, 570-578, PubMed 20073081 , DOI 10.1002/pro.335 , Abstract

Related entities 1. hPar3 PDZ2, : 1 : 2 : 91 entities Detail

Interaction partners 1. hPar3 PDZ2, : 64 interactors Detail

More details for 64 interactors identified by 20 citations

Experiments performed 7 experiments Detail

1 3D_15N-separated_NOESY

Instrument

Bruker Avance III - 500 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM hPar3 PDZ2 (451-549) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride

#	Name	Isotope labeling	Concentration
1	hPar-3 PDZ2	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	sodium azide	natural abundance	0.02 %

2 3D_13C-separated_NOESY

Instrument

Bruker Avance III - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	hPar-3 PDZ2	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	sodium azide	natural abundance	0.02 %

3 3D_13C-separated_NOESY (AROMATIC)

Instrument

Bruker Avance III - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	hPar-3 PDZ2	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	sodium azide	natural abundance	0.02 %

4 3D HNCO

Instrument

Bruker Avance III - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	hPar-3 PDZ2	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	sodium azide	natural abundance	0.02 %

5 3D HNCA

Instrument

Bruker Avance III - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	hPar-3 PDZ2	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	sodium azide	natural abundance	0.02 %

6 3D HNCACB

Instrument

Bruker Avance III - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	hPar-3 PDZ2	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	sodium azide	natural abundance	0.02 %

7 3D HCCH-TOCSY

Instrument

Bruker Avance III - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	hPar-3 PDZ2	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %
6	sodium azide	natural abundance	0.02 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16520_2kom.nef
Input source #2: Coordindates	2kom.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

-430-----440-------450-------460-------470-------480-------490-------500-------510-------520-------5
MRGSHHHHHHHHGSENLYFQGSYNTKKIGKRLNIQLKKGTEGLGFSITSRDVTIGGSAPIYVKNILPRGAAIQDGRLKAGDRLIEVNGVDLVGKSQEEVV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MRGSHHHHHHHHGSENLYFQGSYNTKKIGKRLNIQLKKGTEGLGFSITSRDVTIGGSAPIYVKNILPRGAAIQDGRLKAGDRLIEVNGVDLVGKSQEEVV
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

30-------540---------
SLLRSTKMEGTVSLLVFRQED
|||||||||||||||||||||
SLLRSTKMEGTVSLLVFRQED
-------110-------120-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	121	0	0	100.0

Content subtype: combined_16520_2kom.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	988		80.2 (chain: A, length: 121)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	1978 (1)	noe	78.5 (chain: A, length: 121)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	99 (99)	.	58.7 (chain: A, length: 121)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 121, Sequence coverage: 80.2%
- Total number of assignments
  - ¹H chemical shifts: 496
  - ¹³C chemical shifts: 393
  - ¹⁵N chemical shifts: 99
- 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	727	496	68.2
¹³C chemical shifts	538	393	73.0
¹⁵N chemical shifts	137	99	72.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	255	195	76.5
¹³C chemical shifts	242	187	77.3
¹⁵N chemical shifts	119	90	75.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	472	301	63.8
¹³C chemical shifts	296	206	69.6
¹⁵N chemical shifts	18	9	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	60	85.7
¹³C chemical shifts	70	60	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	18	41.9
¹³C chemical shifts	43	10	23.3

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 121, Sequence coverage: 78.5%
- Total number of restraints: 1978
- Weight of restraints: 1.0 (1978)
- Potential type of restraints: upper-bound-parabolic (1978)
- Range of distance target values: 2.31, 6.07 (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

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 121, Sequence coverage: 58.7%
- Total number of restraints: 99
- Total number of restraints per polymer type: 99
- Weight of restraints: 1.0 (99)
- Potential type of restraints: square-well-parabolic (99)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Par-3b, PDZ domain, PSI, Structural Genomics

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Found 1 Document (1.924 seconds)

BMRB: 16520

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. hPar3 PDZ2, : 1 : 2 : 91 entities Detail

Interaction partners 1. hPar3 PDZ2, : 64 interactors Detail

Experiments performed 7 experiments Detail

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NMR combined restraints 4 contents Detail