BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	87.0 % (1130 of 1299)	89.8 % (601 of 669)	81.0 % (421 of 520)	98.2 % (108 of 110)
Backbone	96.9 % (653 of 674)	97.8 % (223 of 228)	95.8 % (323 of 337)	98.2 % (107 of 109)
Sidechain	79.4 % (583 of 734)	85.7 % (378 of 441)	69.9 % (204 of 292)	100.0 % (1 of 1)
Aromatic	53.4 % (47 of 88)	70.5 % (31 of 44)	36.4 % (16 of 44)
Methyl	84.3 % (118 of 140)	97.1 % (68 of 70)	71.4 % (50 of 70)

1. MHV nsp3a

GKKVEFNDKP KVRKIPSTRK IKITFALDAT FDSVLSKACS EFEVDKDVTL DELLDVVLDA VESTLSPCKE HDVIGTKVCA LLDRLAGDYV YLFDEGGDEV IAPRMYCSFS APDD

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
7	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
8	potassium chloride	natural abundance	100 mM
9	potassium phosphate	natural abundance	50 mM
10	TCEP	natural abundance	5 mM
11	D2O	natural abundance	100 %

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: -0.14 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: -0.14 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: -0.06 ppm, Outliers: 1 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: -0.07 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 21 models in PDB: 2M0A, Strand ID: A Detail

Release date

2013-02-27

Citation

Solution structure of mouse hepatitis virus (MHV) nsp3a and determinants of the interaction with MHV nucleocapsid (N) protein
Keane, S.C., Giedroc, D.P.
J. Virol. (2013), 87, 3502-3515, PubMed 23302895 , DOI 10.1128/JVI.03112-12 , Abstract

Related entities 1. MHV nsp3a momoner, : 1 : 2 : 46 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
7	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
8	potassium chloride	natural abundance	100 mM
9	potassium phosphate	natural abundance	50 mM
10	TCEP	natural abundance	5 mM
11	D2O	natural abundance	100 %

3 2D 1H-13C HSQC aromatic

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
7	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
8	potassium chloride	natural abundance	100 mM
9	potassium phosphate	natural abundance	50 mM
10	TCEP	natural abundance	5 mM
11	D2O	natural abundance	100 %

4 3D HNCO

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

5 3D CBCA(CO)NH

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

6 3D HNCACB

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

7 3D HNHA

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

8 3D HNCA

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

9 3D C(CO)NH

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

10 3D H(CCO)NH

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

11 3D 1H-13C NOESY aliphatic

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
7	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
8	potassium chloride	natural abundance	100 mM
9	potassium phosphate	natural abundance	50 mM
10	TCEP	natural abundance	5 mM
11	D2O	natural abundance	100 %

12 3D 1H-13C NOESY aromatic

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
7	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
8	potassium chloride	natural abundance	100 mM
9	potassium phosphate	natural abundance	50 mM
10	TCEP	natural abundance	5 mM
11	D2O	natural abundance	100 %

13 3D HCCH-TOCSY

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
7	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
8	potassium chloride	natural abundance	100 mM
9	potassium phosphate	natural abundance	50 mM
10	TCEP	natural abundance	5 mM
11	D2O	natural abundance	100 %

14 3D HCCH-COSY

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
7	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
8	potassium chloride	natural abundance	100 mM
9	potassium phosphate	natural abundance	50 mM
10	TCEP	natural abundance	5 mM
11	D2O	natural abundance	100 %

15 3D 1H-15N NOESY

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

16 3D 1H-15N TOCSY

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
1	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	TCEP	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

17 2D HBCBCGCDHD

Instrument

Varian VNMRS - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.00

#	Name	Isotope labeling	Concentration
7	MHV nsp3a	[U-100% 13C; U-100% 15N]	200 uM
8	potassium chloride	natural abundance	100 mM
9	potassium phosphate	natural abundance	50 mM
10	TCEP	natural abundance	5 mM
11	D2O	natural abundance	100 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18587_2m0a.nef
Input source #2: Coordindates	2m0a.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-------100
GKKVEFNDKPKVRKIPSTRKIKITFALDATFDSVLSKACSEFEVDKDVTLDELLDVVLDAVESTLSPCKEHDVIGTKVCALLDRLAGDYVYLFDEGGDEV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GKKVEFNDKPKVRKIPSTRKIKITFALDATFDSVLSKACSEFEVDKDVTLDELLDVVLDAVESTLSPCKEHDVIGTKVCALLDRLAGDYVYLFDEGGDEV

-------110----
IAPRMYCSFSAPDD
||||||||||||||
IAPRMYCSFSAPDD

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	114	0	0	100.0

Content subtype: combined_18587_2m0a.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1113		100.0 (chain: A, length: 114)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1448 (1)	noe	97.4 (chain: A, length: 114)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	64 (1)	hbond	39.5 (chain: A, length: 114)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	160 (160)	.	89.5 (chain: A, length: 114)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	45 (45)	.	39.5 (chain: A, length: 114)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 114, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 599
  - ¹³C chemical shifts: 407
  - ¹⁵N chemical shifts: 107
- 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)
39	CYS	HG	2.929

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	669	598	89.4
¹³C chemical shifts	520	407	78.3
¹⁵N chemical shifts	114	107	93.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	228	224	98.2
¹³C chemical shifts	228	215	94.3
¹⁵N chemical shifts	109	106	97.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	441	374	84.8
¹³C chemical shifts	292	192	65.8
¹⁵N chemical shifts	5	1	20.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	71	65	91.5
¹³C chemical shifts	71	43	60.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	30	68.2
¹³C chemical shifts	44	16	36.4

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 114, Sequence coverage: 97.4%
- Total number of restraints: 1448
- Weight of restraints: 1.0 (1448)
- Potential type of restraints: square-well-parabolic (1448)
- Range of distance target values: 2.17, 3.92 (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_5
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 114, Sequence coverage: 39.5%
  - Total number of restraints: 64
  - Weight of restraints: 1.0 (64)
  - Potential type of restraints: square-well-parabolic (64)
  - Range of distance target values: 1.0, 1.5 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 114, Sequence coverage: 89.5%
- Total number of restraints: 160
- Total number of restraints per polymer type: 160
- Weight of restraints: 1.0 (160)
- Potential type of restraints: square-well-parabolic (160)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 114, Sequence coverage: 39.5%
- Total number of restraints: 45
- Potential type of restraints: undefined (45)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue

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BMRB: 18587

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. MHV nsp3a momoner, : 1 : 2 : 46 entities Detail

Experiments performed 17 experiments Detail

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NMR combined restraints 6 contents Detail