BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	92.5 % (1169 of 1264)	91.4 % (604 of 661)	93.8 % (467 of 498)	93.3 % (98 of 105)
Backbone	97.3 % (605 of 622)	96.7 % (202 of 209)	97.5 % (306 of 314)	98.0 % (97 of 99)
Sidechain	89.2 % (664 of 744)	88.9 % (402 of 452)	91.3 % (261 of 286)	16.7 % (1 of 6)
Aromatic	0.0 % (0 of 34)	0.0 % (0 of 17)	0.0 % (0 of 17)
Methyl	97.6 % (160 of 164)	97.6 % (80 of 82)	97.6 % (80 of 82)

1. Circadian clock protein KaiB

MAPLRKTAVL KLYVAGNTPN SVRALKTLAN ILEKEFKGVY ALKVIDVLKN PQLAEEDKIL ATPTLAKVLP PPVRRIIGDL SNREKVLIAL RLLAEEIGDY KDDDDK

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

Sample #2

Solvent system 99.96% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 99.96% D2O

#	Name	Isotope labeling	Concentration
4	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
5	H2O	natural abundance	0.04 %
6	D2O	natural abundance	99.96 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 300 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
7	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	300 uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 356 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
10	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	356 uM
11	H2O	natural abundance	90 %
12	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	601.13 MHz	internal	indirect	1.0

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	601.13 MHz	internal	indirect	1.0

Referencing offset: 0.08 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	601.13 MHz	internal	indirect	1.0

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	601.13 MHz	internal	indirect	1.0

Referencing offset: 0.08 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	601.13 MHz	internal	indirect	1.0

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	601.13 MHz	internal	indirect	1.0

Referencing offset: -0.09 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	601.13 MHz	internal	indirect	1.0

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	601.13 MHz	internal	indirect	1.0

Referencing offset: 0.21 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5JYT, Strand ID: A Detail

Release date

2016-05-24

Citation

Structural basis of the day-night transition in a bacterial circadian clock
Tseng, R., Goularte, N.F., Chavan, A., Luu, J., Cohen, S.E., Chang, Y.G., Heisler, J., Li, S., Michael, A.K., Tripathi, S., Golden, S.S., LiWang, A., Partch, C.L.
Science (2017), 355, 1174-1180, PubMed 28302851 , DOI 10.1126/science.aag2516 , Abstract

Experiments performed 17 experiments Detail

1 3D HNCACB

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

2 3D HN(CO)CACB

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

3 3D HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

4 3D HN(CA)CO

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

5 3D HBHA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

6 3D H(CCO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

7 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

8 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 99.96% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 99.96% D2O

#	Name	Isotope labeling	Concentration
4	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
5	H2O	natural abundance	0.04 %
6	D2O	natural abundance	99.96 %

9 3D HCAN

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 99.96% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 99.96% D2O

#	Name	Isotope labeling	Concentration
4	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
5	H2O	natural abundance	0.04 %
6	D2O	natural abundance	99.96 %

10 3D HCCH-COSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 99.96% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 99.96% D2O

#	Name	Isotope labeling	Concentration
4	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
5	H2O	natural abundance	0.04 %
6	D2O	natural abundance	99.96 %

11 3D HCA(CO)N

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 99.96% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 99.96% D2O

#	Name	Isotope labeling	Concentration
4	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
5	H2O	natural abundance	0.04 %
6	D2O	natural abundance	99.96 %

12 3D IPAP-HNCO(CA)

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 300 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
7	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	300 uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

13 3D IPAP-HNCO(CA)

Instrument

Bruker AvanceIII - 600 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 356 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
10	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	356 uM
11	H2O	natural abundance	90 %
12	D2O	natural abundance	10 %

14 3D IPAP-HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
10	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	356 uM
11	H2O	natural abundance	90 %
12	D2O	natural abundance	10 %

15 3D IPAP-HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 300 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
7	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	300 uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

16 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 99.96% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 99.96% D2O

#	Name	Isotope labeling	Concentration
4	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
5	H2O	natural abundance	0.04 %
6	D2O	natural abundance	99.96 %

17 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 800 uM [U-99% 13C; U-99% 15N] KaiB mutant in foldswitched state, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KaiB mutant in foldswitched state	[U-99% 13C; U-99% 15N]	800 uM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_30091_5jyt.nef
Input source #2: Coordindates	5jyt.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
MAPLRKTAVLKLYVAGNTPNSVRALKTLANILEKEFKGVYALKVIDVLKNPQLAEEDKILATPTLAKVLPPPVRRIIGDLSNREKVLIALRLLAEEIGDY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAPLRKTAVLKLYVAGNTPNSVRALKTLANILEKEFKGVYALKVIDVLKNPQLAEEDKILATPTLAKVLPPPVRRIIGDLSNREKVLIALRLLAEEIGDY

------
KDDDDK
||||||
KDDDDK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	106	0	0	100.0

Content subtype: combined_30091_5jyt.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1166		98.1 (chain: A, length: 106)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	4236 (1)	noe	96.2 (chain: A, length: 106)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	180 (180)	.	94.3 (chain: A, length: 106)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	145 (145)	.	50.0 (chain: A, length: 106)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 98.1%
- Total number of assignments
  - ¹H chemical shifts: 603
  - ¹³C chemical shifts: 466
  - ¹⁵N chemical shifts: 97
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	661	603	91.2
¹³C chemical shifts	498	466	93.6
¹⁵N chemical shifts	111	97	87.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	209	204	97.6
¹³C chemical shifts	212	206	97.2
¹⁵N chemical shifts	99	97	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	452	399	88.3
¹³C chemical shifts	286	260	90.9
¹⁵N chemical shifts	12	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	83	79	95.2
¹³C chemical shifts	83	79	95.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	0	0.0
¹³C chemical shifts	17	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 96.2%
- Total number of restraints: 3973
- Weight of restraints: 1.0 (3973)
- Potential type of restraints: square-well-parabolic (3973)
- Range of distance target values: 1.8, 5.35 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 94.3%
- Total number of restraints: 180
- Total number of restraints per polymer type: 180
- Weight of restraints: 1.0 (180)
- Potential type of restraints: square-well-parabolic (180)
- 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: 106, Sequence coverage: 50.0%
- Total number of restraints: 145
- Potential type of restraints: square-well-parabolic (145)
- Range of observed RDC values: -46.4, 70.1 (Hz)
- Histogram of observed RDC values
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords Circadian clock, metamorphic protein

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Found 1 Document (0.59 seconds)

BMRB: 30091

Sample #1

Sample #2

Sample #3

Sample #4

Chemical shift reference #1

Chemical shift reference #2

Chemical shift reference #1

Chemical shift reference #2

Chemical shift reference #1

Chemical shift reference #2

Chemical shift reference #1

Chemical shift reference #2

Experiments performed 17 experiments Detail

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NMR combined restraints 5 contents Detail