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Found 1 Document (0.653 seconds)

BMRB: 16083

2KCK

Northeast Structural Genomics Consortium (NESG), target MrR121A

Authors

Barb, A.W., Lee, H., Wang, X., Magliqui, M., Jiang, M., Ciccosanti, C., Xiao, R., Lui, J., Everett, J.K., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Prestegard, J.H.

Assembly

MrR121A

Entity

1. MrR121A (polymer, Thiol state: not present), 112 monomers, 13270.48 Da Detail

MVDQNPEEYY LEGVLQYDAG NYTESIDLFE KAIQLDPEES KYWLMKGKAL YNLERYEEAV DCYNYVINVI EDEYNKDVWA AKADALRYIE GKEVEAEIAE ARAKLEHHHH HH

Formula weight

13270.48 Da

Source organism

Methanococcus maripaludis

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, RDCs

Chem. Shift Complete

Sequence coverage: 90.2 %, Completeness: 72.1 %, Completeness (bb): 88.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	72.1 % (963 of 1335)	69.9 % (484 of 692)	72.6 % (379 of 522)	82.6 % (100 of 121)
Backbone	88.5 % (591 of 668)	88.1 % (199 of 226)	88.6 % (294 of 332)	89.1 % (98 of 110)
Sidechain	60.4 % (468 of 775)	61.2 % (285 of 466)	60.7 % (181 of 298)	18.2 % (2 of 11)
Aromatic	34.2 % (50 of 146)	60.3 % (44 of 73)	5.6 % (4 of 71)	100.0 % (2 of 2)
Methyl	93.9 % (107 of 114)	94.7 % (54 of 57)	93.0 % (53 of 57)

1. MrR121a

MVDQNPEEYY LEGVLQYDAG NYTESIDLFE KAIQLDPEES KYWLMKGKAL YNLERYEEAV DCYNYVINVI EDEYNKDVWA AKADALRYIE GKEVEAEIAE ARAKLEHHHH HH

Show sample condition

Sample #1

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

#	Name	Isotope labeling	Concentration
1	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	200 mM
6	MES	natural abundance	20 mM

Sample #2

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

#	Name	Isotope labeling	Concentration
7	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
8	NaN3	natural abundance	0.02 %
9	DTT	natural abundance	100 mM
10	CaCl2	natural abundance	5 mM
11	NaCl	natural abundance	200 mM
12	MES	natural abundance	20 mM
13	Phage	natural abundance	2.92 mg/mL

Sample #3

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

#	Name	Isotope labeling	Concentration
14	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
15	NaN3	natural abundance	0.02 %
16	DTT	natural abundance	100 mM
17	CaCl2	natural abundance	5 mM
18	NaCl	natural abundance	200 mM
19	MES	natural abundance	20 mM
20	PEG	natural abundance	4.11 %

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: 0.11 ppm, Outliers: 2 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: 0.11 ppm, Outliers: 2 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: 0.12 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: -0.38 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2KCK, Strand ID: A Detail

RDC

144 RDC values in 2 lists
Field strength (¹H) 600 MHz, Temperature 298 K, pH 6.5 Detail

Release date

2009-01-12

Citation

Northeast Structural Genomics Target MrR121A
Barb, A.W.

Related entities 1. MrR121A, : 1 : 15 entities Detail

Experiments performed 9 experiments Detail

1 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	200 mM
6	MES	natural abundance	20 mM

2 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	200 mM
6	MES	natural abundance	20 mM

3 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	200 mM
6	MES	natural abundance	20 mM

4 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	200 mM
6	MES	natural abundance	20 mM

5 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	200 mM
6	MES	natural abundance	20 mM

6 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	200 mM
6	MES	natural abundance	20 mM

7 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
7	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
8	NaN3	natural abundance	0.02 %
9	DTT	natural abundance	100 mM
10	CaCl2	natural abundance	5 mM
11	NaCl	natural abundance	200 mM
12	MES	natural abundance	20 mM
13	Phage	natural abundance	2.92 mg/mL

8 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
14	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
15	NaN3	natural abundance	0.02 %
16	DTT	natural abundance	100 mM
17	CaCl2	natural abundance	5 mM
18	NaCl	natural abundance	200 mM
19	MES	natural abundance	20 mM
20	PEG	natural abundance	4.11 %

9 2D 1H-1H TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

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

#	Name	Isotope labeling	Concentration
1	MrR121a	[U-100% 13C; U-100% 15N]	1 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	200 mM
6	MES	natural abundance	20 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_16083_2kck.nef
Input source #2: Coordindates	2kck.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
MVDQNPEEYYLEGVLQYDAGNYTESIDLFEKAIQLDPEESKYWLMKGKALYNLERYEEAVDCYNYVINVIEDEYNKDVWAAKADALRYIEGKEVEAEIAE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MVDQNPEEYYLEGVLQYDAGNYTESIDLFEKAIQLDPEESKYWLMKGKALYNLERYEEAVDCYNYVINVIEDEYNKDVWAAKADALRYIEGKEVEAEIAE

-------110--
ARAKLEHHHHHH
||||||||||||
ARAKLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	112	0	0	100.0

Content subtype: combined_16083_2kck.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	940		90.2 (chain: A, length: 112)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	1838 (1)	noe	87.5 (chain: A, length: 112)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	153 (153)	.	83.0 (chain: A, length: 112)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	144 (144)	.	67.0 (chain: A, length: 112)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 90.2%
- Total number of assignments
  - ¹H chemical shifts: 470
  - ¹³C chemical shifts: 370
  - ¹⁵N chemical shifts: 100
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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	692	470	67.9
¹³C chemical shifts	522	370	70.9
¹⁵N chemical shifts	124	100	80.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	226	198	87.6
¹³C chemical shifts	224	197	87.9
¹⁵N chemical shifts	110	98	89.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	466	272	58.4
¹³C chemical shifts	298	173	58.1
¹⁵N chemical shifts	14	2	14.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	54	91.5
¹³C chemical shifts	59	53	89.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	42	57.5
¹³C chemical shifts	71	0	0.0
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 87.5%
- Total number of restraints: 1826
- Weight of restraints: 1.0 (1826)
- Potential type of restraints: square-well-parabolic (1826)
- Range of distance target values: 2.03, 4.4 (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: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 83.0%
- Total number of restraints: 153
- Total number of restraints per polymer type: 153
- Weight of restraints: 1.0 (153)
- Potential type of restraints: square-well-parabolic (153)
- 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: 112, Sequence coverage: 67.0%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MVDQNPEEYYLEGVLQYDAGNYTESIDLFEKAIQLDPEESKYWLMKGKALYNLERYEEAVDCYNYVINVIEDEYNKDVWAAKADALRYIEGKEVEAEIAE
      ||| | ||||||  |||||||||||| |||  ||||||| |||||||||||||||||||||| |    |||||||||| |        ||||||
......EEY.L.GVLQYD..NYTESIDLFEKA.QLD..ESKYWLM.GKALYNLERYEEAVDCYNYVIN.I....NKDVWAAKAD.L........EAEIAE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110--
ARAKLEHHHHHH
|||         
ARA         
---

Total number of restraints: 144
Potential type of restraints: undefined (144)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords Tetratricopeptide repeat

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Found 1 Document (0.653 seconds)

BMRB: 16083

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. MrR121A, : 1 : 15 entities Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 5 contents Detail