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BMRB: 26582

6BHN

1H, 15N, and 13C Chemical Shift Assignments of the Dark-state Cyanobacteriochrome (NpR6012g4)

Authors

Yu, Q., Rockwell, N.C., Martin, S.S., Lagarias, J., Ames, J.B.

Assembly

Cyanobacterialchrome GAF domain

Entity

1. Cyanobacteriochrome GAF domain (polymer, Thiol state: free and other bound), 180 monomers, 20381.61 Da Detail

MGEKAVTKIS NRIRQSSDVE EIFKTTTQEV RQLLRCDRVA VYRFNPNWTG EFVAESVAHT WVKLVGPDIK TVWEDTHLQE TQGGRYAQGE NFVVNDIYQV GHSPCHIEIL EQFEVKAYVI VPVFAGEQLW GLLAAYQNSG TRDWDESEVT LLARIGNQLG LALQQTEYLQ QVQGQSAKPG

2. Cyanobacterialchrome GAF domain, entity CYC (non-polymer), 588.694 Da

Total weight

20970.303 Da

Max. entity weight

20381.61 Da

Entity Connection

thioether 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	thioether	sing	1:CYS105:SG	2:CYC1:CAC

Source organism

Nostoc punctiforme

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.4 %, Completeness: 84.2 %, Completeness (bb): 92.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.2 % (1780 of 2113)	83.6 % (914 of 1093)	84.3 % (688 of 816)	87.3 % (178 of 204)
Backbone	92.7 % (992 of 1070)	91.9 % (339 of 369)	93.0 % (489 of 526)	93.7 % (164 of 175)
Sidechain	77.8 % (941 of 1209)	79.4 % (575 of 724)	77.2 % (352 of 456)	48.3 % (14 of 29)
Aromatic	62.0 % (114 of 184)	81.5 % (75 of 92)	39.1 % (34 of 87)	100.0 % (5 of 5)
Methyl	94.0 % (203 of 216)	94.4 % (102 of 108)	93.5 % (101 of 108)

1. Cyanobacteriochrome GAF domain

MGEKAVTKIS NRIRQSSDVE EIFKTTTQEV RQLLRCDRVA VYRFNPNWTG EFVAESVAHT WVKLVGPDIK TVWEDTHLQE TQGGRYAQGE NFVVNDIYQV GHSPCHIEIL EQFEVKAYVI VPVFAGEQLW GLLAAYQNSG TRDWDESEVT LLARIGNQLG LALQQTEYLQ QVQGQSAKPG

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 301 K, pH 7.4, Details 15N labeled sample

#	Name	Isotope labeling	Concentration
1	Cyanobacteriochrome_GAF_domain	[U-99% 15N]	0.7 mM
2	sodium phosphate	natural abundance	10 mM
3	TCEP	[U-2H]	1.2 mM
4	D2O	[U-99% 2H]	7 %
5	H2O	natural abundance	93 %

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 301 K, pH 7.4, Details 15N AND 13C labeled sample

#	Name	Isotope labeling	Concentration
6	Cyanobacteriochrome_GAF_domain	[U-99% 13C; U-99% 15N]	0.7 mM
7	potassium phosphate	natural abundance	10 mM
8	TCEP	[U-2H]	1.2 mM
9	D2O	[U-99% 2H]	7 %
10	H2O	natural abundance	93 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	41.706 ppm	null	indirect	0.2514495
¹H	water	protons	4.744 ppm	internal	direct	1.0
¹⁵N	water	protons	118.05 ppm	null	indirect	0.1013291

Referencing offset: -0.09 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	41.706 ppm	null	indirect	0.2514495
¹H	water	protons	4.744 ppm	internal	direct	1.0
¹⁵N	water	protons	118.05 ppm	null	indirect	0.1013291

Referencing offset: -0.09 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	41.706 ppm	null	indirect	0.2514495
¹H	water	protons	4.744 ppm	internal	direct	1.0
¹⁵N	water	protons	118.05 ppm	null	indirect	0.1013291

Referencing offset: -0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	41.706 ppm	null	indirect	0.2514495
¹H	water	protons	4.744 ppm	internal	direct	1.0
¹⁵N	water	protons	118.05 ppm	null	indirect	0.1013291

Referencing offset: 0.09 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 6BHN, Strand ID: A Detail

Release date

2015-12-17

Citation

¹H, ¹⁵N, and ¹³C chemical shift assignments of cyanobacteriochrome NpR6012g4 in the red-absorbing dark state
Yu, Q., Rockwell, N.C., Martin, S.S., Lagarias, J., Ames, J.B.
Biomol. NMR Assign. (2015), 10, 139-142, PubMed 26482922 , DOI 10.1007/s12104-015-9653-8 , Abstract

Related entities 1. Cyanobacteriochrome GAF domain, : 1 : 1 : 59 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 301 K, pH 7.4, Details 15N labeled sample

#	Name	Isotope labeling	Concentration
1	Cyanobacteriochrome_GAF_domain	[U-99% 15N]	0.7 mM
2	sodium phosphate	natural abundance	10 mM
3	TCEP	[U-2H]	1.2 mM
4	D2O	[U-99% 2H]	7 %
5	H2O	natural abundance	93 %

2 3D 1H-15N TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 301 K, pH 7.4, Details 15N labeled sample

#	Name	Isotope labeling	Concentration
1	Cyanobacteriochrome_GAF_domain	[U-99% 15N]	0.7 mM
2	sodium phosphate	natural abundance	10 mM
3	TCEP	[U-2H]	1.2 mM
4	D2O	[U-99% 2H]	7 %
5	H2O	natural abundance	93 %

3 3D HNCO