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BMRB: 19329

2MA6

Solution NMR Structure of the RING finger domain from the Kip1 ubiquitination-promoting E3 complex protein 1 (KPC1/RNF123) from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8700A

Authors

Ramelot, T.A., Yang, Y., Janjua, H., Kohan, E., Wang, H., Xiao, R., Acton, T.B., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

HR8700A

Entity

1. HR8700A (polymer, Thiol state: free and other bound), 61 monomers, 6873.842 Da Detail

SHMPTSEEDL CPICYAHPIS AVFQPCGHKS CKACINQHLM NNKDCFFCKT TIVSVEDWEK G

2. HR8700A, entity ZN (non-polymer), 65.409 × 2 Da

Total weight

7004.6597 Da

Max. entity weight

6873.842 Da

Entity Connection

metal coordination 8 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	1:CYS11:SG	2:ZN1:ZN
2	metal coordination	sing	1:CYS14:SG	2:ZN1:ZN
3	metal coordination	sing	1:CYS31:SG	2:ZN1:ZN
4	metal coordination	sing	1:CYS34:SG	2:ZN1:ZN
5	metal coordination	sing	1:CYS26:SG	2:ZN1:ZN
6	metal coordination	sing	1:CYS45:SG	2:ZN1:ZN
7	metal coordination	sing	1:CYS48:SG	2:ZN1:ZN
8	metal coordination	sing	1:HIS28:ND1	2:ZN1:ZN

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing, null

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.4 %, Completeness: 96.7 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.7 % (676 of 699)	97.0 % (352 of 363)	96.3 % (263 of 273)	96.8 % (61 of 63)
Backbone	95.8 % (343 of 358)	95.8 % (115 of 120)	95.6 % (173 of 181)	96.5 % (55 of 57)
Sidechain	97.8 % (391 of 400)	97.5 % (237 of 243)	98.0 % (148 of 151)	100.0 % (6 of 6)
Aromatic	100.0 % (66 of 66)	100.0 % (33 of 33)	100.0 % (32 of 32)	100.0 % (1 of 1)
Methyl	100.0 % (48 of 48)	100.0 % (24 of 24)	100.0 % (24 of 24)

1. HR8700A

SHMPTSEEDL CPICYAHPIS AVFQPCGHKS CKACINQHLM NNKDCFFCKT TIVSVEDWEK G

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 100% D2O

#	Name	Isotope labeling	Concentration
10	HR8700A.005	[U-100% 13C; U-100% 15N]	1.0 mM
11	NaN3	natural abundance	0.02 %
12	DTT	natural abundance	10 mM
13	CaCL2	natural abundance	5 mM
14	NaCL	natural abundance	100 mM
15	Proteinase Inhibitors	natural abundance	1 na
16	MES pH 6.5	natural abundance	20 mM
17	D2O	natural abundance	100 %
18	DSS	natural abundance	50 uM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM HR8700A.007, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
19	HR8700A.007	[U-100% 15N] 5% 13C-fractional labeling	0.9 mM
20	NaN3	natural abundance	0.02 %
21	DTT	natural abundance	10 mM
22	CaCL2	natural abundance	5 mM
23	NaCL	natural abundance	100 mM
24	Proteinase Inhibitors	natural abundance	1 na
25	MES pH 6.5	natural abundance	20 mM
26	D2O	natural abundance	10 %
27	DSS	natural abundance	50 uM

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: -0.33 ppm, Outliers: 3 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: -0.33 ppm, Outliers: 3 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: -0.05 ppm, Outliers: 1 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: 0.8 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MA6, Strand ID: A Detail

Release date

2013-07-18

Related entities 1. HR8700A, : 1 : 71 entities Detail

Interaction partners 1. HR8700A, : 14 interactors Detail

More details for 14 interactors identified by 5 citations

Experiments performed 28 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

3 2D 1H-13C HSQC aromatic CT

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

4 2D 1H-13C HSQC aromatic noCT

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

5 3D 1H-15N NOESY

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

6 3D 1H-15N NOESY NUS

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

8 3D 1H-13C NOESY aliphatic NUS

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

9 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

10 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 100% D2O

#	Name	Isotope labeling	Concentration
10	HR8700A.005	[U-100% 13C; U-100% 15N]	1.0 mM
11	NaN3	natural abundance	0.02 %
12	DTT	natural abundance	10 mM
13	CaCL2	natural abundance	5 mM
14	NaCL	natural abundance	100 mM
15	Proteinase Inhibitors	natural abundance	1 na
16	MES pH 6.5	natural abundance	20 mM
17	D2O	natural abundance	100 %
18	DSS	natural abundance	50 uM

11 3D C(CO)NH

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

12 3D H(CCO)NH

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

13 3D HCCH-COSY

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

14 2D 1H-15N HSQC

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM HR8700A.007, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
19	HR8700A.007	[U-100% 15N] 5% 13C-fractional labeling	0.9 mM
20	NaN3	natural abundance	0.02 %
21	DTT	natural abundance	10 mM
22	CaCL2	natural abundance	5 mM
23	NaCL	natural abundance	100 mM
24	Proteinase Inhibitors	natural abundance	1 na
25	MES pH 6.5	natural abundance	20 mM
26	D2O	natural abundance	10 %
27	DSS	natural abundance	50 uM

15 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM HR8700A.007, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
19	HR8700A.007	[U-100% 15N] 5% 13C-fractional labeling	0.9 mM
20	NaN3	natural abundance	0.02 %
21	DTT	natural abundance	10 mM
22	CaCL2	natural abundance	5 mM
23	NaCL	natural abundance	100 mM
24	Proteinase Inhibitors	natural abundance	1 na
25	MES pH 6.5	natural abundance	20 mM
26	D2O	natural abundance	10 %
27	DSS	natural abundance	50 uM

16 2D 1H-15N HSQC HIS

Instrument

Bruker Avance II - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM HR8700A.007, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
19	HR8700A.007	[U-100% 15N] 5% 13C-fractional labeling	0.9 mM
20	NaN3	natural abundance	0.02 %
21	DTT	natural abundance	10 mM
22	CaCL2	natural abundance	5 mM
23	NaCL	natural abundance	100 mM
24	Proteinase Inhibitors	natural abundance	1 na
25	MES pH 6.5	natural abundance	20 mM
26	D2O	natural abundance	10 %
27	DSS	natural abundance	50 uM

17 1D T1 NSQC array

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

18 1D T2 NHSQC array

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

19 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

20 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

21 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

22 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

23 2D 1H-15N HSQC NH2 only

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

24 4D HCCH NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 100% D2O

#	Name	Isotope labeling	Concentration
10	HR8700A.005	[U-100% 13C; U-100% 15N]	1.0 mM
11	NaN3	natural abundance	0.02 %
12	DTT	natural abundance	10 mM
13	CaCL2	natural abundance	5 mM
14	NaCL	natural abundance	100 mM
15	Proteinase Inhibitors	natural abundance	1 na
16	MES pH 6.5	natural abundance	20 mM
17	D2O	natural abundance	100 %
18	DSS	natural abundance	50 uM

25 3D CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 100% D2O

#	Name	Isotope labeling	Concentration
10	HR8700A.005	[U-100% 13C; U-100% 15N]	1.0 mM
11	NaN3	natural abundance	0.02 %
12	DTT	natural abundance	10 mM
13	CaCL2	natural abundance	5 mM
14	NaCL	natural abundance	100 mM
15	Proteinase Inhibitors	natural abundance	1 na
16	MES pH 6.5	natural abundance	20 mM
17	D2O	natural abundance	100 %
18	DSS	natural abundance	50 uM

26 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 100% D2O

#	Name	Isotope labeling	Concentration
10	HR8700A.005	[U-100% 13C; U-100% 15N]	1.0 mM
11	NaN3	natural abundance	0.02 %
12	DTT	natural abundance	10 mM
13	CaCL2	natural abundance	5 mM
14	NaCL	natural abundance	100 mM
15	Proteinase Inhibitors	natural abundance	1 na
16	MES pH 6.5	natural abundance	20 mM
17	D2O	natural abundance	100 %
18	DSS	natural abundance	50 uM

27 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

28 3D HCCH-TOCSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8700A.005, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8700A.005	[U-15N] 5% 13C-fractional labeling	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19329_2ma6.nef
Input source #2: Coordindates	2ma6.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)
1:28:HIS:ND1	2:2:ZN:ZN	unknown	unknown	n/a
1:34:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:26:CYS:SG	2:2:ZN:ZN	unknown	unknown	n/a
1:31:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:48:CYS:SG	2:2:ZN:ZN	unknown	unknown	n/a
1:45:CYS:SG	2:2:ZN:ZN	unknown	unknown	n/a
1:11:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:14: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	None
B	2	ZN	ZINC ION	None

Sequence alignments

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

--------10--------20--------30--------40--------50--------60-
SHMPTSEEDLCPICYAHPISAVFQPCGHKSCKACINQHLMNNKDCFFCKTTIVSVEDWEKG
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SHMPTSEEDLCPICYAHPISAVFQPCGHKSCKACINQHLMNNKDCFFCKTTIVSVEDWEKG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	61	0	0	100.0

Content subtype: combined_19329_2ma6.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	8		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	695		98.4 (chain: A, length: 61)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1077 (1)	noe	96.7 (chain: A, length: 61)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	32 (1)	hbond	41.0 (chain: A, length: 61)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	52 (52)	.	75.4 (chain: A, length: 61)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 98.4%

--------10--------20--------30--------40--------50--------60-
SHMPTSEEDLCPICYAHPISAVFQPCGHKSCKACINQHLMNNKDCFFCKTTIVSVEDWEKG
 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
.HMPTSEEDLCPICYAHPISAVFQPCGHKSCKACINQHLMNNKDCFFCKTTIVSVEDWEKG

Total number of assignments
- ¹H chemical shifts: 359
- ¹³C chemical shifts: 268
- ¹⁵N chemical shifts: 68

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
2	HIS	ND1	206.7
2	HIS	NE2	177.8
17	HIS	ND1	190.5
17	HIS	NE2	178.4
24	GLN	CD	179.7
28	HIS	ND1	217.3
28	HIS	NE2	170.1
30	SER	HG	4.66
36	ASN	CG	175.7
37	GLN	CD	180.0
38	HIS	NE2	168.2
41	ASN	CG	177.2
42	ASN	CG	176.8
50	THR	HG1	5.56

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	363	357	98.3
¹³C chemical shifts	273	263	96.3
¹⁵N chemical shifts	63	61	96.8

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	120	117	97.5
¹³C chemical shifts	122	115	94.3
¹⁵N chemical shifts	57	55	96.5

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	243	240	98.8
¹³C chemical shifts	151	148	98.0
¹⁵N chemical shifts	6	6	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	26	25	96.2
¹³C chemical shifts	26	24	92.3

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	33	33	100.0
¹³C chemical shifts	32	32	100.0
¹⁵N chemical shifts	1	1	100.0

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

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: 61, Sequence coverage: 96.7%
- Total number of restraints: 1075
- Weight of restraints: 1.0 (1075)
- Potential type of restraints: square-well-parabolic (1075)
- Range of distance target values: 2.25, 3.9 (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_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 41.0%
  - Total number of restraints: 32
  - Weight of restraints: 1.0 (32)
  - Potential type of restraints: square-well-parabolic (32)
  - Range of distance target values: 2.05, 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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 75.4%
- Total number of restraints: 52
- Total number of restraints per polymer type: 52
- Weight of restraints: 1.0 (52)
- Potential type of restraints: square-well-parabolic (52)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), Protein NMR, Protein Structure Initiative, PSI-Biology, Ring fing domain, Structural Genomics, Target HR8700A, Zinc binding protein

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Found 1 Document (0.78 seconds)

BMRB: 19329

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. HR8700A, : 1 : 71 entities Detail

Interaction partners 1. HR8700A, : 14 interactors Detail

Experiments performed 28 experiments Detail

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