BMRBj - BMREntryMaster

Found 1 Document (1.27 seconds)

BMRB: 5260

1DXG

Pseudocontact chemical shifts for [Fe(II)/Fe(II)]Dx

Authors

Goodfellow, B.J.

Assembly

desulforedoxin

Entity

1. desulforedoxin (polymer, Thiol state: all other bound), 36 monomers, 3804.324 × 2 Da Detail

ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ

2. FE2 (non-polymer), 55.845 × 2 Da

Total weight

7720.338 Da

Max. entity weight

3804.324 Da

Entity Connection

na 8 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:CYS9:SG	2:FE21:FE
2	na	sing	1:CYS12:SG	2:FE21:FE
3	na	sing	1:CYS28:SG	2:FE21:FE
4	na	sing	1:CYS29:SG	2:FE21:FE
5	na	sing	1:CYS9:SG	2:FE21:FE
6	na	sing	1:CYS12:SG	2:FE21:FE
7	na	sing	1:CYS28:SG	2:FE21:FE
8	na	sing	1:CYS29:SG	2:FE21:FE

Source organism

Desulfovibrio gigas

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 52.8 %, Completeness: 24.9 %, Completeness (bb): 32.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	24.9 % (95 of 382)	25.4 % (50 of 197)	19.2 % (28 of 146)	43.6 % (17 of 39)
Backbone	32.4 % (70 of 216)	41.0 % (32 of 78)	20.6 % (21 of 102)	47.2 % (17 of 36)
Sidechain	14.3 % (28 of 196)	15.1 % (18 of 119)	13.5 % (10 of 74)	0.0 % (0 of 3)
Aromatic	0.0 % (0 of 8)	0.0 % (0 of 4)	0.0 % (0 of 4)
Methyl	10.0 % (4 of 40)	10.0 % (2 of 20)	10.0 % (2 of 20)

1. desulforedoxin

ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ

Show sample condition

Sample

Temperature 303.0 (±0.1) K, pH 7.2 (±0.01)

#	Name	Isotope labeling	Type	Concentration
1	desulforedoxin			2.0 mM
2	IRON (II) ION			2.0 mM

Release date

2003-01-13

Citation

Zinc-substituted Desulfovibrio gigas desulforedoxins: resolving subunit degeneracy with nonsymmetric pseudocontact shifts
Goodfellow, B.J., Nunes, S., Rusnak, F., Moura, I., Ascenso, C., Moura, J.J.G., Volkman, B.F., Markley, J.L.
Protein Sci. (2002), 11, 2464-2470, PubMed 12237467 , DOI 10.1110/ps.0208802 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 5249 released on 2003-01-13
    Title Backbone 1H, 13C and 15N chemical shifts for [Zn(II)/Zn(II)]Dx
  BMRB: 5271 released on 2003-01-13
    Title Pseudocontact chemical shifts for [Fe(II)/Zn(II)]Dx

Related entities 1. desulforedoxin, : 1 : 6 : 8 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5260_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	OK

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)
1:9:CYS:SG	3:1:FE2:FE	unknown	unknown	n/a
1:12:CYS:SG	3:1:FE2:FE	unknown	unknown	n/a
1:28:CYS:SG	3:1:FE2:FE	unknown	unknown	n/a
1:29:CYS:SG	3:1:FE2:FE	unknown	unknown	n/a
2:9:CYS:SG	4:1:FE2:FE	unknown	unknown	n/a
2:12:CYS:SG	4:1:FE2:FE	unknown	unknown	n/a
2:28:CYS:SG	4:1:FE2:FE	unknown	unknown	n/a
2:29:CYS:SG	4:1:FE2:FE	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr5260_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chemical_shift_set_1	OK	63		50.0 (chain: 1, length: 36)
1	Chemical shift references	chemical_shift_reference	OK	3		No information

Assigned chemical shifts

Saveframe: chemical_shift_set_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 36, Sequence coverage: 50.0%
- Total number of assignments
  - ¹³C chemical shifts: 14
  - ¹H chemical shifts: 32
  - ¹⁵N chemical shifts: 17
- 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

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Found 1 Document (1.27 seconds)

BMRB: 5260

Sample

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. desulforedoxin, : 1 : 6 : 8 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 4 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	146	14	9.6
¹H chemical shifts	197	32	16.2
¹⁵N chemical shifts	39	17	43.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	72	14	19.4
¹H chemical shifts	78	32	41.0
¹⁵N chemical shifts	36	17	47.2