BMRB Entry 30093

Name: NMR structure of foldswitch-stablized KaiB in complex with pseudo receiver domain of CikA from Thermosynechococcus elongatus
Published: 2017-03-23

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PDB ID: 5jyv
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30093
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR structure of foldswitch-stablized KaiB in complex with pseudo receiver domain of CikA from Thermosynechococcus elongatus

Deposition date:

2016-05-15

Original release date:

2017-03-23

Authors:

Tseng, Roger; Wang, Andy

Citation:

Citation: Tseng, Roger; Goularte, Nicolette; Chavan, Archana; Luu, Jansen; Cohen, Susan; Chang, Yong-Gang; Heisler, Joel; Li, Sheng; Michael, Alicia; Tripathi, Sarvind; Golden, Susan; LiWang, Andy; Partch, Carrie. "Structural basis of the day-night transition in a bacterial circadian clock" Science 355, 1174-1180 (2017).
PubMed: 28302851

Assembly members:

Assembly members:
Two-component sensor histidine kinase, polymer, 117 residues, 12899.736 Da.
Circadian clock protein KaiB, polymer, 106 residues, 11779.870 Da.

Natural source:

Natural source: Common Name: cyanobacteria Taxonomy ID: 197221 Superkingdom: Bacteria Kingdom: not available Genus/species: Thermosynechococcus elongatus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Two-component sensor histidine kinase: EGRIVLVSEDEATSTLICSI LTTAGYQVIWLVDGEVERLL ALTPIAVLLAEPFSYGDVQE LVDQLRQRCTPEQLKIFILG SKGNYQGVDRYIPLPIHPES FLQQVTMGLTSLATSAQ
Circadian clock protein KaiB: MAPLRKTAVLKLYVAGNTPN SVRALKTLANILEKEFKGVY ALKVIDVLKNPQLAEEDKIL ATPTLAKVLPPPVRRIIGDL SNREKVLIALRLLAEEIGDY KDDDDK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2
spectral_peak_list

Data type	Count
13C chemical shifts	932
15N chemical shifts	200
1H chemical shifts	1505

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2

Entities:

Entity 1, entity_1 117 residues - 12899.736 Da.

1

GLU

GLY

ARG

ILE

VAL

LEU

VAL

SER

GLU

ASP

2

GLU

ALA

THR

SER

THR

LEU

ILE

CYS

SER

ILE

3

LEU

THR

ALA

GLY

TYR

GLN

VAL

ILE

TRP

4

LEU

VAL

ASP

GLY

GLU

VAL

GLU

ARG

LEU

5

ALA

LEU

THR

PRO

ILE

ALA

VAL

LEU

ALA

6

GLU

PRO

PHE

SER

TYR

GLY

ASP

VAL

GLN

GLU

7

LEU

VAL

ASP

GLN

LEU

ARG

GLN

ARG

CYS

THR

8

PRO

GLU

GLN

LEU

LYS

ILE

PHE

ILE

LEU

GLY

9

SER

LYS

GLY

ASN

TYR

GLN

GLY

VAL

ASP

ARG

10

TYR

ILE

PRO

LEU

PRO

ILE

HIS

PRO

GLU

SER

11

PHE

LEU

GLN

VAL

THR

MET

GLY

LEU

THR

12

SER

LEU

ALA

THR

SER

ALA

GLN

Entity 2, entity_2 106 residues - 11779.870 Da.

1

MET

ALA

PRO

LEU

ARG

LYS

THR

ALA

VAL

LEU

2

LYS

LEU

TYR

VAL

ALA

GLY

ASN

THR

PRO

ASN

3

SER

VAL

ARG

ALA

LEU

LYS

THR

LEU

ALA

ASN

4

ILE

LEU

GLU

LYS

GLU

PHE

LYS

GLY

VAL

TYR

5

ALA

LEU

LYS

VAL

ILE

ASP

VAL

LEU

LYS

ASN

6

PRO

GLN

LEU

ALA

GLU

ASP

LYS

ILE

LEU

7

ALA

THR

PRO

THR

LEU

ALA

LYS

VAL

LEU

PRO

8

PRO

VAL

ARG

ILE

GLY

ASP

LEU

9

SER

ASN

ARG

GLU

LYS

VAL

LEU

ILE

ALA

LEU

10

ARG

LEU

ALA

GLU

ILE

GLY

ASP

TYR

11

LYS

ASP

LYS

Samples:

sample_1: KaiB mutant-N29A 880 uM; pseudo receiver domain of CikA, [U-99% 13C; U-99% 15N], 800 uM; H2O 95%; D2O 5%

sample_10: KaiB mutant-N29A 440 uM; pseudo receiver domain of CikA, [U-99% 15N], 400 uM; H2O 90%; D2O 10%

sample_11: KaiB mutant-N29A, [U-99% 13C; U-99% 15N], 400 uM; pseudo receiver domain of CikA 440 uM; H2O 90%; D2O 10%

sample_12: KaiB mutant-N29A, [U-99% 13C; U-99% 15N], 700 uM; pseudo receiver domain of CikA 770 uM; H2O 90%; D2O 10%

sample_13: KaiB mutant-N29A, [U-99% 15N], 400 uM; pseudo receiver domain of CikA 440 uM; H2O 90%; D2O 10%

sample_14: KaiB mutant-N29A, [U-99% 15N], 400 uM; pseudo receiver domain of CikA 440 uM; H2O 90%; D2O 10%

sample_15: KaiB mutant-N29A 880 uM; pseudo receiver domain of CikA, [U-99% 13C; U-99% 15N], 800 uM; D2O 100%

sample_16: KaiB mutant-N29A, [U-99% 13C; U-99% 15N], 800 uM; pseudo receiver domain of CikA 880 uM; D2O 100%

sample_2: KaiB mutant-N29A 880 uM; pseudo receiver domain of CikA, [U-99% 13C; U-99% 15N], 800 uM; D2O 100%

sample_3: KaiB mutant-N29A, [U-99% 13C; U-99% 15N], 800 uM; pseudo receiver domain of CikA 880 uM; H2O 95%; D2O 5%

sample_4: KaiB mutant-N29A, [U-99% 13C; U-99% 15N], 800 uM; pseudo receiver domain of CikA 880 uM; D2O 100%

sample_5: KaiB mutant-N29A, [U-100% 13C], 880 uM; pseudo receiver domain of CikA, [U-100% 15N], 800 uM; H2O 95%; D2O 5%

sample_6: KaiB mutant-N29A, [U-100% 15N], 800 uM; pseudo receiver domain of CikA, [U-100% 13C], 880 uM; H2O 95%; D2O 5%

sample_7: KaiB mutant-N29A 440 uM; pseudo receiver domain of CikA, [U-99% 13C; U-99% 15N], 400 uM; H2O 90%; D2O 10%

sample_8: KaiB mutant-N29A 715 uM; pseudo receiver domain of CikA, [U-99% 13C; U-99% 15N], 650 uM; H2O 90%; D2O 10%

sample_9: KaiB mutant-N29A 440 uM; pseudo receiver domain of CikA, [U-99% 15N], 400 uM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.1 mM; pH: 7; pressure: 1 atm; temperature: 323 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
15N, 13C edited 4D NOESY-HSQC	sample_5	isotropic	sample_conditions_1
2D IPAP-1H-15N HSQC	sample_10	anisotropic	sample_conditions_1
2D IPAP-1H-15N HSQC	sample_9	isotropic	sample_conditions_1
3D IPAP-HNCO	sample_8	anisotropic	sample_conditions_1
3D IPAP-HNCO	sample_7	isotropic	sample_conditions_1
3D IPAP-HNCO(CA)	sample_8	anisotropic	sample_conditions_1
3D IPAP-HNCO(CA)	sample_7	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D HCCH-COSY	sample_2	isotropic	sample_conditions_1
3D 13C edited 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
3D 15N edited 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
13C-edited, 12C-filtered 3D NOESY-HSQC	sample_16	isotropic	sample_conditions_1
15N, 13C edited 4D NOESY-HSQC	sample_6	isotropic	sample_conditions_1
2D IPAP-1H-15N HSQC	sample_14	anisotropic	sample_conditions_1
2D IPAP-1H-15N HSQC	sample_13	isotropic	sample_conditions_1
3D IPAP-HNCO	sample_12	anisotropic	sample_conditions_1
3D IPAP-HNCO	sample_11	isotropic	sample_conditions_1
3D IPAP-HNCO(CA)	sample_12	anisotropic	sample_conditions_1
3D IPAP-HNCO(CA)	sample_11	isotropic	sample_conditions_1
3D HCA(CO)N	sample_4	isotropic	sample_conditions_1
3D HCAN	sample_4	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_4	isotropic	sample_conditions_1
3D HCCH-COSY	sample_4	isotropic	sample_conditions_1
3D 13C edited 1H-13C NOESY	sample_4	isotropic	sample_conditions_1
3D 15N edited 1H-15N NOESY	sample_3	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_3	isotropic	sample_conditions_1
3D HN(CA)CO	sample_3	isotropic	sample_conditions_1
3D HNCO	sample_3	isotropic	sample_conditions_1
3D HN(CO)CACB	sample_3	isotropic	sample_conditions_1
3D HNCACB	sample_3	isotropic	sample_conditions_1
13C-edited, 12C-filtered 3D NOESY-HSQC	sample_15	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_4	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks