BMRBj - BMREntryMaster

Found 1 Document (1.261 seconds)

BMRB: 5271

1DXG

Pseudocontact chemical shifts for [Fe(II)/Zn(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. ZN (non-polymer), 65.409 Da
3. FE2 (non-polymer), 55.845 Da

Total weight

7729.9023 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	3:FE21:FE
2	na	sing	1:CYS12:SG	3:FE21:FE
3	na	sing	1:CYS28:SG	3:FE21:FE
4	na	sing	1:CYS29:SG	3:FE21:FE
5	na	sing	1:CYS9:SG	2:ZN1:ZN
6	na	sing	1:CYS12:SG	2:ZN1:ZN
7	na	sing	1:CYS28:SG	2:ZN1:ZN
8	na	sing	1:CYS29:SG	2:ZN1:ZN

Source organism

Desulfovibrio gigas

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 86.1 %, Completeness: 32.5 %, Completeness (bb): 56.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	32.5 % (124 of 382)	32.0 % (63 of 197)	21.2 % (31 of 146)	76.9 % (30 of 39)
Backbone	56.5 % (122 of 216)	78.2 % (61 of 78)	30.4 % (31 of 102)	83.3 % (30 of 36)
Sidechain	1.5 % (3 of 196)	1.7 % (2 of 119)	1.4 % (1 of 74)	0.0 % (0 of 3)
Aromatic	0.0 % (0 of 8)	0.0 % (0 of 4)	0.0 % (0 of 4)
Methyl	0.0 % (0 of 40)	0.0 % (0 of 20)	0.0 % (0 of 20)

1. desulforedoxin

ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ

Show sample condition

Sample

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

#	Name	Concentration
1	desulforedoxin	2.0 mM
2	ZINC (II) ION	1.0 mM
3	IRON (II) ION	1.0 mM

Chem. Shift Complete2

Sequence coverage: 66.7 %, Completeness: 29.1 %, Completeness (bb): 49.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	29.1 % (222 of 764)	28.4 % (112 of 394)	19.9 % (58 of 292)	66.7 % (52 of 78)
Backbone	49.1 % (212 of 432)	67.3 % (105 of 156)	27.0 % (55 of 204)	72.2 % (52 of 72)
Sidechain	3.3 % (13 of 392)	2.9 % (7 of 238)	4.1 % (6 of 148)	0.0 % (0 of 6)
Aromatic	0.0 % (0 of 16)	0.0 % (0 of 8)	0.0 % (0 of 8)
Methyl	5.0 % (4 of 80)	5.0 % (2 of 40)	5.0 % (2 of 40)

1. desulforedoxin

ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ

Show sample condition

Sample

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

#	Name	Concentration
1	desulforedoxin	2.0 mM
2	ZINC (II) ION	1.0 mM
3	IRON (II) ION	1.0 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: 5260 released on 2003-01-13
    Title Pseudocontact chemical shifts for [Fe(II)/Fe(II)]Dx

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

Experiments performed 5 experiments Detail

Chemical shift validation 6 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5271_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, CA 59.8 ppm	unknown	n/a
1:12:CYS:SG	3:1:FE2:FE	unknown, CA 61.38 ppm	unknown	n/a
1:28:CYS:SG	3:1:FE2:FE	unknown, CA 63.15 ppm	unknown	n/a
1:29:CYS:SG	3:1:FE2:FE	unknown, CA 65.79 ppm	unknown	n/a
2:9:CYS:SG	4:1:ZN:ZN	unknown	unknown	n/a
2:12:CYS:SG	4:1:ZN:ZN	unknown	unknown	n/a
2:28:CYS:SG	4:1:ZN:ZN	unknown	unknown	n/a
2:29:CYS:SG	4:1:ZN:ZN	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr5271_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	chemical_shift_set_1	OK	120	86.1 (chain: 1, length: 36)
2	Assigned chemical shifts	chemical_shift_set_2	OK	79	61.1 (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: 86.1%
- Total number of assignments
  - ¹⁵N chemical shifts: 30
  - ¹H chemical shifts: 61
  - ¹³C chemical shifts: 29
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: chemical_shift_set_2
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 36, Sequence coverage: 61.1%
- Total number of assignments
  - ¹³C chemical shifts: 19
  - ¹H chemical shifts: 40
  - ¹⁵N chemical shifts: 20
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹⁵N chemical shifts	39	30	76.9
¹H chemical shifts	197	61	31.0
¹³C chemical shifts	146	29	19.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹⁵N chemical shifts	36	30	83.3
¹H chemical shifts	78	61	78.2
¹³C chemical shifts	72	29	40.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	146	19	13.0
¹H chemical shifts	197	40	20.3
¹⁵N chemical shifts	39	20	51.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	72	19	26.4
¹H chemical shifts	78	40	51.3
¹⁵N chemical shifts	36	20	55.6

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (1.261 seconds)

BMRB: 5271

Sample

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 6 contents Detail