BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	95.9 % (586 of 611)	95.6 % (303 of 317)	95.9 % (233 of 243)	98.0 % (50 of 51)
Backbone	96.6 % (313 of 324)	98.2 % (108 of 110)	95.1 % (156 of 164)	98.0 % (49 of 50)
Sidechain	95.6 % (324 of 339)	94.2 % (195 of 207)	97.7 % (128 of 131)	100.0 % (1 of 1)
Aromatic	100.0 % (12 of 12)	100.0 % (6 of 6)	100.0 % (6 of 6)
Methyl	100.0 % (76 of 76)	100.0 % (38 of 38)	100.0 % (38 of 38)

1. RR58

MPLEAGLLEI LACPACHAPL EERDAELICT GQDCGLAYPV RDGIPVLLVD EARRPE

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
7	Tris	natural abundance	10 (±0.5) mM
8	sodium chloride	natural abundance	300 (±30.0) mM
9	zinc chloride	natural abundance	10 (±0.5) mM
10	DTT	natural abundance	10 (±0.5) mM
11	sodium azide	natural abundance	0.01 (±0.001) %
12	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
13	Tris	natural abundance	10 (±0.5) mM
14	sodium chloride	natural abundance	300 (±30.0) mM
15	zinc chloride	natural abundance	10 (±0.5) mM
16	DTT	natural abundance	10 (±0.5) mM
17	sodium azide	natural abundance	0.01 (±0.001) %
18	protein	[U-7% 13C; U-100% 15N]	0.9 (±0.1) 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: -0.27 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: -0.27 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: 4 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: 0.8 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2009-11-17

Citation

Solution NMR structure of Streptomyces coelicolor SCO3027 modelled with Zn+2 bound. Northeast Structural Genomics Consortium Target RR58
Ramelot, T.A., Cort, J.R., Garcia, M., Yee, A., Arrowmith, C.H., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. SCO3027, : 1 : 118 entities Detail

Experiments performed 15 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 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

2 2D 1H-13C HSQC arom

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

3 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) 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 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

5 3D HNCO

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

6 3D CBCA(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

7 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

8 3D HBHA(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

10 3D (H)CCH-TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

11 4D HCCH NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
7	Tris	natural abundance	10 (±0.5) mM
8	sodium chloride	natural abundance	300 (±30.0) mM
9	zinc chloride	natural abundance	10 (±0.5) mM
10	DTT	natural abundance	10 (±0.5) mM
11	sodium azide	natural abundance	0.01 (±0.001) %
12	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

12 3D C(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

13 3D H(CCO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

14 2D 1H-13C HSQC ct

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
13	Tris	natural abundance	10 (±0.5) mM
14	sodium chloride	natural abundance	300 (±30.0) mM
15	zinc chloride	natural abundance	10 (±0.5) mM
16	DTT	natural abundance	10 (±0.5) mM
17	sodium azide	natural abundance	0.01 (±0.001) %
18	protein	[U-7% 13C; U-100% 15N]	0.9 (±0.1) mM

15 2D 1H-15N HSQC fast

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	Tris	natural abundance	10 (±0.5) mM
2	sodium chloride	natural abundance	300 (±30.0) mM
3	zinc chloride	natural abundance	10 (±0.5) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.01 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.1) mM

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16556_2kpi.nef
Input source #2: Coordindates	2kpi.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:16:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:13:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:34:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:29:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	ZN	ZINC ION	Distance restraints

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50------
MPLEAGLLEILACPACHAPLEERDAELICTGQDCGLAYPVRDGIPVLLVDEARRPE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MPLEAGLLEILACPACHAPLEERDAELICTGQDCGLAYPVRDGIPVLLVDEARRPE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	56	0	0	100.0

Content subtype: combined_16556_2kpi.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	593		100.0 (chain: A, length: 56)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	473 (1)	noe	80.4 (chain: A, length: 56)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	4 (1)	undefined	7.1 (chain: A, length: 56), 100.0 (chain: B, length: 1)
3	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	6 (1)	disulfide_bond	7.1 (chain: A, length: 56)
4	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	24 (1)	hbond	25.0 (chain: A, length: 56)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_6	OK	58 (58)	.	71.4 (chain: A, length: 56)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 308
  - ¹³C chemical shifts: 234
  - ¹⁵N chemical shifts: 51
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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)
32	GLN	CD	180.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	317	308	97.2
¹³C chemical shifts	243	233	95.9
¹⁵N chemical shifts	55	51	92.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	110	109	99.1
¹³C chemical shifts	112	105	93.8
¹⁵N chemical shifts	50	49	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	207	199	96.1
¹³C chemical shifts	131	128	97.7
¹⁵N chemical shifts	5	2	40.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	38	97.4
¹³C chemical shifts	39	38	97.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0
¹³C chemical shifts	6	6	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 80.4%
- Total number of restraints: 473
- Weight of restraints: 1.0 (473)
- Potential type of restraints: square-well-parabolic (473)
- Range of distance target values: 2.51, 4.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: Warning
  - Experiment type: undefined
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 7.1%
    - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
  - Total number of restraints: 4
  - Weight of restraints: 1.0 (4)
  - Potential type of restraints: square-well-parabolic (4)
  - Range of distance target values: 2.35, 2.35 (Å)
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_5
    - Status: OK
    - Experiment type: disulfide_bond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 7.1%
    - Total number of restraints: 6
    - Weight of restraints: 1.0 (6)
    - Potential type of restraints: square-well-parabolic (6)
    - Range of distance target values: 3.73, 3.73 (Å)
    - Distance restraints per residue
      - Chain_ID: A
      - Chain_ID: B
        None
    - 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: 56, Sequence coverage: 25.0%
      - Total number of restraints: 24
        Total hydrogen bond restraints: 24
        O...H-x: 4
        O...h-N: 4
        Long range: 16
        O...H-x: 8
        O...h-N: 8
      - Weight of restraints: 1.0 (24)
        Total hydrogen bond restraints: 1.0 (24)
        O...H-x: 1.0 (4)
        O...h-N: 1.0 (4)
        Long range: 1.0 (16)
        O...H-x: 1.0 (8)
        O...h-N: 1.0 (8)
      - Potential type of restraints: square-well-parabolic (24)
        Total hydrogen bond restraints: square-well-parabolic (24)
        O...H-x: square-well-parabolic (4)
        O...h-N: square-well-parabolic (4)
        Long range: square-well-parabolic (16)
        O...H-x: square-well-parabolic (8)
        O...h-N: 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
        Chain_ID: B
        None
      - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_6
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 71.4%
- Total number of restraints: 58
- Total number of restraints per polymer type: 58
- Weight of restraints: 1.0 (58)
- Potential type of restraints: square-well-parabolic (58)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords all beta, NESG, PSI-2, zinc finger

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Found 1 Document (0.604 seconds)

BMRB: 16556

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. SCO3027, : 1 : 118 entities Detail

Experiments performed 15 experiments Detail

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NMR combined restraints 7 contents Detail