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BMRB: 16647

2KRS

Solution NMR structure of SH3 domain from CPF_0587 (fragment 415-479) from Clostridium perfringens. Northeast Structural Genomics Consortium (NESG) Target CpR74A.

Authors

Ramelot, T.A., Cort, J.R., Maglaqui, M., Ciccosanti, C., Janjua, H., Nair, R., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

CPF 0587

Entity

1. CPF 0587 (polymer, Thiol state: not present), 74 monomers, 8290.200 Da Detail

MQGVVKVNSA LNMRSGPGSN YGVIGTLRNN DKVEIIKEVD GWYEIRFNGK VGYASKSYIT IVNEGSLEHH HHHH

Formula weight

8290.2 Da

Source organism

Clostridium perfringens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.9 %, Completeness: 92.5 %, Completeness (bb): 93.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.5 % (788 of 852)	92.3 % (407 of 441)	92.4 % (304 of 329)	93.9 % (77 of 82)
Backbone	93.4 % (413 of 442)	93.6 % (146 of 156)	93.4 % (199 of 213)	93.2 % (68 of 73)
Sidechain	91.8 % (436 of 475)	91.6 % (261 of 285)	91.7 % (166 of 181)	100.0 % (9 of 9)
Aromatic	71.8 % (56 of 78)	71.8 % (28 of 39)	71.1 % (27 of 38)	100.0 % (1 of 1)
Methyl	100.0 % (76 of 76)	100.0 % (38 of 38)	100.0 % (38 of 38)

1. CPF 0587-SH3

MQGVVKVNSA LNMRSGPGSN YGVIGTLRNN DKVEIIKEVD GWYEIRFNGK VGYASKSYIT IVNEGSLEHH HHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
7	MES	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	100 (±10.0) mM
9	calcium chloride	natural abundance	5 (±0.25) mM
10	DTT	natural abundance	10 (±0.5) mM
11	sodium azide	natural abundance	0.02 (±0.001) %
12	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1), Details 100% 15N and 5% 13C labeled

#	Name	Isotope labeling	Concentration
13	MES	natural abundance	20 (±1.0) mM
14	sodium chloride	natural abundance	100 (±10.0) mM
15	calcium chloride	natural abundance	5 (±0.25) mM
16	DTT	natural abundance	10 (±0.5) mM
17	sodium azide	natural abundance	0.02 (±0.001) %
18	protein	[U-5% 13C; U-100% 15N]	0.9 (±0.05) 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: -0.23 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: -0.23 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: -0.04 ppm, Outliers: 2 Detail

LACS Plot; CO

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: 0.52 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2010-01-05

Citation

Solution NMR structure of SH3 domain from CPF_0587 (fragment 415-479) from Clostridium perfringens. Northeast Structural Genomics Consortium (NESG) Target CpR74A
Ramelot, T.A., Cort, J.R., Maglaqui, M., Ciccosanti, C., Janjua, H., Nair, R., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Related entities 1. CPF 0587, : 1 : 6 entities Detail

Experiments performed 23 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

3 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

4 3D 1H-13C NOESY aliph

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

5 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

6 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

7 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

9 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

10 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

11 3D HCCH-COSY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

12 3D (H)CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
7	MES	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	100 (±10.0) mM
9	calcium chloride	natural abundance	5 (±0.25) mM
10	DTT	natural abundance	10 (±0.5) mM
11	sodium azide	natural abundance	0.02 (±0.001) %
12	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

13 4D HCCH NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
7	MES	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	100 (±10.0) mM
9	calcium chloride	natural abundance	5 (±0.25) mM
10	DTT	natural abundance	10 (±0.5) mM
11	sodium azide	natural abundance	0.02 (±0.001) %
12	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

14 3D 1H-13C NOESY arom

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

15 2D 1H-15N HSQC swN

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

16 2D 1H-15N HSQC NH2 only

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

17 2D 1H-13C HSQC aromatic

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

18 T1 1D array

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

19 T1 rho 1D array

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

20 3D (H)CCONH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

21 3D CCONH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

22 2D 1H-13C HSQC in D2O

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1)

#	Name	Isotope labeling	Concentration
7	MES	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	100 (±10.0) mM
9	calcium chloride	natural abundance	5 (±0.25) mM
10	DTT	natural abundance	10 (±0.5) mM
11	sodium azide	natural abundance	0.02 (±0.001) %
12	protein	[U-100% 13C; U-100% 15N]	0.8 (±0.05) mM

23 2D 1H-13C HSQC long ct

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±.5) K, pH 6.5 (±.1), Details 100% 15N and 5% 13C labeled

#	Name	Isotope labeling	Concentration
13	MES	natural abundance	20 (±1.0) mM
14	sodium chloride	natural abundance	100 (±10.0) mM
15	calcium chloride	natural abundance	5 (±0.25) mM
16	DTT	natural abundance	10 (±0.5) mM
17	sodium azide	natural abundance	0.02 (±0.001) %
18	protein	[U-5% 13C; U-100% 15N]	0.9 (±0.05) mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16647_2krs.nef
Input source #2: Coordindates	2krs.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----
MQGVVKVNSALNMRSGPGSNYGVIGTLRNNDKVEIIKEVDGWYEIRFNGKVGYASKSYITIVNEGSLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQGVVKVNSALNMRSGPGSNYGVIGTLRNNDKVEIIKEVDGWYEIRFNGKVGYASKSYITIVNEGSLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	74	0	0	100.0

Content subtype: combined_16647_2krs.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	785		94.6 (chain: A, length: 74)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1305 (1)	noe	90.5 (chain: A, length: 74)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	36 (1)	hbond	32.4 (chain: A, length: 74)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	104 (104)	.	83.8 (chain: A, length: 74)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 74, Sequence coverage: 94.6%
- Total number of assignments
  - ¹H chemical shifts: 402
  - ¹³C chemical shifts: 307
  - ¹⁵N chemical shifts: 76
- 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)
8	ASN	CG	176.9
12	ASN	CG	174.9
20	ASN	CG	177.3
29	ASN	CG	175.9
30	ASN	CG	177.6
48	ASN	CG	177.2
63	ASN	CG	177.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	441	402	91.2
¹³C chemical shifts	329	300	91.2
¹⁵N chemical shifts	85	76	89.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	156	144	92.3
¹³C chemical shifts	148	136	91.9
¹⁵N chemical shifts	73	67	91.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	285	258	90.5
¹³C chemical shifts	181	164	90.6
¹⁵N chemical shifts	12	9	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	40	40	100.0
¹³C chemical shifts	40	40	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	27	69.2
¹³C chemical shifts	38	26	68.4
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 74, Sequence coverage: 90.5%
- Total number of restraints: 1305
- Weight of restraints: 1.0 (1305)
- Potential type of restraints: square-well-parabolic (1305)
- Range of distance target values: 2.34, 3.96 (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: 74, Sequence coverage: 32.4%
  - Total number of restraints: 36
  - Weight of restraints: 1.0 (36)
  - Potential type of restraints: square-well-parabolic (36)
  - 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: 74, Sequence coverage: 83.8%
- Total number of restraints: 104
- Total number of restraints per polymer type: 104
- Weight of restraints: 1.0 (104)
- Potential type of restraints: square-well-parabolic (104)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords all beta, CPE0606, CPF_0587, EntD, Pfam-B_178, SH3 domain, alpha beta

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Found 1 Document (0.67 seconds)

BMRB: 16647

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. CPF 0587, : 1 : 6 entities Detail

Experiments performed 23 experiments Detail

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