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BMRB: 16307

2KSC

1H, 15N, and 13C resonance assignments of the 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 in the ferric bis-histidine state

Authors

Pond, M.P., Vuletich, D.A., Falzone, C.J., Majumdar, A., Lecomte, J.T.J.

Assembly

Truncated hemoglobin

Entity

1. GlbN (polymer, Thiol state: not present), 123 monomers, 13725.27 Da Detail

ASLYEKLGGA AAVDLAVEKF YGKVLADERV NRFFVNTDMA KQKQHQKDFM TYAFGGTDRF PGRSMRAAHQ DLVENAGLTD VHFDAIAENL VLTLQELNVS QDLIDEVVTI VGSVQHRNDV LNR

2. HEM (non-polymer), 616.487 Da

Total weight

14341.757 Da

Max. entity weight

13725.27 Da

Entity Connection

covalent 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:HIS45:NE2	2:HEM1:CAB

Source organism

Synechococcus sp. PCC 7002

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 99.2 %, Completeness: 97.8 %, Completeness (bb): 98.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.8 % (1378 of 1409)	97.7 % (707 of 724)	97.8 % (537 of 549)	98.5 % (134 of 136)
Backbone	98.9 % (728 of 736)	98.8 % (250 of 253)	99.2 % (358 of 361)	98.4 % (120 of 122)
Sidechain	97.0 % (764 of 788)	97.0 % (457 of 471)	96.7 % (293 of 303)	100.0 % (14 of 14)
Aromatic	90.9 % (100 of 110)	92.7 % (51 of 55)	89.1 % (49 of 55)
Methyl	98.7 % (152 of 154)	98.7 % (76 of 77)	98.7 % (76 of 77)

1. GlbN

ASLYEKLGGA AAVDLAVEKF YGKVLADERV NRFFVNTDMA KQKQHQKDFM TYAFGGTDRF PGRSMRAAHQ DLVENAGLTD VHFDAIAENL VLTLQELNVS QDLIDEVVTI VGSVQHRNDV LNR

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	GlbN	natural abundance	1.0 ~ 2.0 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	phosphate buffer	natural abundance	20 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
5	GlbN	[U-15N]	1.0 ~ 2.0 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
13	GlbN	natural abundance	1.0 ~ 2.0 mM
14	D2O	natural abundance	100 %
15	phosphate buffer	natural abundance	20 mM

Chem. Shift Complete2

Sequence coverage: 98.4 %, Completeness: 70.9 %, Completeness (bb): 76.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	70.9 % (1997 of 2818)	70.6 % (1023 of 1448)	65.4 % (718 of 1098)	94.1 % (256 of 272)
Backbone	76.8 % (1131 of 1472)	81.8 % (414 of 506)	65.9 % (476 of 722)	98.8 % (241 of 244)
Sidechain	64.7 % (1019 of 1576)	64.6 % (609 of 942)	65.2 % (395 of 606)	53.6 % (15 of 28)
Aromatic	55.0 % (121 of 220)	57.3 % (63 of 110)	52.7 % (58 of 110)
Methyl	69.8 % (215 of 308)	70.1 % (108 of 154)	69.5 % (107 of 154)

1. GlbN

ASLYEKLGGA AAVDLAVEKF YGKVLADERV NRFFVNTDMA KQKQHQKDFM TYAFGGTDRF PGRSMRAAHQ DLVENAGLTD VHFDAIAENL VLTLQELNVS QDLIDEVVTI VGSVQHRNDV LNR

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	GlbN	natural abundance	1.0 ~ 2.0 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	phosphate buffer	natural abundance	20 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
5	GlbN	[U-15N]	1.0 ~ 2.0 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
13	GlbN	natural abundance	1.0 ~ 2.0 mM
14	D2O	natural abundance	100 %
15	phosphate buffer	natural abundance	20 mM

Heteronucl. T₁

99 T₁ values in 1 lists
Coherence Iz, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.2 Detail

Heteronucl. T₂

99 T₂ values in 1 lists
Coherence I(+,-), Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.2 Detail

Heteronucl. NOE

100 NOE values in 1 lists
Value type peak height, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.2 Detail

Heteronucl. T₁/T₂

99 T₁/T₂ values in 1 lists
Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.2 Detail

Release date

2009-07-21

Citation 1

(1)H, (15)N, and (13)C resonance assignments of the 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 in the ferric bis-histidine state
Pond, M.P., Vuletich, D.A., Falzone, C.J., Majumdar, A., Lecomte, J.T.J.
Biomol. NMR Assign. (2009), 3, 211-214, PubMed 19888693 , DOI 10.1007/s12104-009-9177-1 , Abstract

Show more 5 citaions

Citation 2

Truncated hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002: evidence for hexacoordination and covalent adduct formation in the ferric recombinant protein
Scott, N.L., Falzone, C.J., Vuletich, D.A., Zhao, J., Bryant, D.A., Lecomte, J.T.J.
Biochemistry (2002), 41, 6902-6910, PubMed 12033922 , DOI 10.1021/bi025609m , Abstract

Citation 3

Structural and dynamic repercussions of heme binding and heme-protein cross-linking in Synechococcus sp. PCC 7002 hemoglobin
Vuletich, D.A., Falzone, C.J., Lecomte, J.T.J.
Biochemistry (2006), 45, 14075-14084, PubMed 17115702 , DOI 10.1021/bi061532g , Abstract

Citation 4

Characterization of the heme-histidine cross-link in cyanobacterial hemoglobins from Synechocystis sp. PCC 6803 and Synechococcus sp. PCC 7002
Vu, B., Vuletich, D.A., Kuriakose, S.A., Falzone, C.J., Lecomte, J.T.J.
J. Biol. Inorg. Chem. (2004), 9, 183-194, PubMed 14727166 , DOI 10.1007/s00775-003-0512-1 , Abstract

Citation 5

Functional and structural characterization of the 2/2 hemoglobin from Synechococcus sp. PCC 7002
Scott, N.L., Xu, Y., Shen, G., Vuletich, D.A., Falzone, C.J., Li, Z., Ludwig, M., Pond, M.P., Preimesberger, M.R., Bryant, D.A., Lecomte, J.T.J.
Biochemistry (2010), 49, 7000-7011, PubMed 20669934 , DOI 10.1021/bi100463d , Abstract

Citation 6

TBD
Pond, M.P., Majumdar, A., Lecomte, J.T.J.
Not known

Hide non-primary 5 citaions

Related entities 1. GlbN, : 1 : 2 : 48 entities Detail

Experiments performed 18 experiments Detail

1 2D DQF-COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
13	GlbN	natural abundance	1.0 ~ 2.0 mM
14	D2O	natural abundance	100 %
15	phosphate buffer	natural abundance	20 mM

2 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
13	GlbN	natural abundance	1.0 ~ 2.0 mM
14	D2O	natural abundance	100 %
15	phosphate buffer	natural abundance	20 mM

3 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
13	GlbN	natural abundance	1.0 ~ 2.0 mM
14	D2O	natural abundance	100 %
15	phosphate buffer	natural abundance	20 mM

4 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

5 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

6 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

7 3D HCCC(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

8 3D (H)CCC(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

9 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
5	GlbN	[U-15N]	1.0 ~ 2.0 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

10 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
13	GlbN	natural abundance	1.0 ~ 2.0 mM
14	D2O	natural abundance	100 %
15	phosphate buffer	natural abundance	20 mM

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
5	GlbN	[U-15N]	1.0 ~ 2.0 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

12 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	GlbN	natural abundance	1.0 ~ 2.0 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	phosphate buffer	natural abundance	20 mM

13 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

14 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
9	GlbN	[U-13C; U-15N]	0.6 ~ 1.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

15 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
5	GlbN	[U-15N]	1.0 ~ 2.0 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

16 2D 1H-15N NOE

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
5	GlbN	[U-15N]	1.0 ~ 2.0 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

17 2D 15N R1

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
5	GlbN	[U-15N]	1.0 ~ 2.0 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

18 2D 15N R2

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
5	GlbN	[U-15N]	1.0 ~ 2.0 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts, Heteronucl NOE exptl data, Heteronucl T1 relaxation data, Heteronucl T2 relaxation data	bmr16307_3.str
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:45:HIS:NE2	2:1:HEM:CAB	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	HEM	PROTOPORPHYRIN IX CONTAINING FE	Assigned chemical shifts

Content subtype: bmr16307_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1569	99.2 (chain: 1, length: 123), 100.0 (chain: 2, length: 1)
2	Assigned chemical shifts	assigned_chem_shift_list_2	OK	240	97.6 (chain: 1, length: 123)
1	Chemical shift references	chemical_shift_reference_1	OK	3	No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 123, Sequence coverage: 99.2%
  - Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 890
  - ¹³C chemical shifts: 537
  - ¹⁵N chemical shifts: 142
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- 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: 1
Saveframe: assigned_chem_shift_list_2
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 123, Sequence coverage: 97.6%
- Total number of assignments
  - ¹H chemical shifts: 120
  - ¹⁵N chemical shifts: 120
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
45	HIS	HD1	12.93
45	HIS	ND1	142.6
69	HIS	HD1	15.75
69	HIS	ND1	135.3
82	HIS	HE2	11.25
82	HIS	NE2	167.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	724	705	97.4
¹³C chemical shifts	549	537	97.8
¹⁵N chemical shifts	143	139	97.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	253	250	98.8
¹³C chemical shifts	246	244	99.2
¹⁵N chemical shifts	122	120	98.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	471	455	96.6
¹³C chemical shifts	303	293	96.7
¹⁵N chemical shifts	21	19	90.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	4	16.7
¹³C chemical shifts	34	0	0.0
¹⁵N chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	724	120	16.6
¹⁵N chemical shifts	143	120	83.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	253	120	47.4
¹⁵N chemical shifts	122	120	98.4

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Found 1 Document (0.556 seconds)

BMRB: 16307

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Related entities 1. GlbN, : 1 : 2 : 48 entities Detail

Experiments performed 18 experiments Detail

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Chemical shift validation 5 contents Detail