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Found 1 Document (1.235 seconds)

BMRB: 5081

3CSN

1H, 15N and 13C resonance assignments for the Gallium protoporphyrin IX-HasAsm hemophore complex

Authors

Deniau, C., Couprie, J., Simenel, C., Kumar, V., Stojiljkovic, I., Wandersman, C., Delepierre, M., Lecroisey, A.

Assembly

Gallium protoporphyrin IX-HasAsm complex

Entity

1. HasAsm (polymer, Thiol state: not present), 178 monomers, 18283.42 Da Detail

AFSVNYDSSF GGYSIHDYLG QWASTFGDVN HTNGNVTDAN SGGFYGGSLS GSQYAISSTA NQVTAFVAGG NLTYTLFNEP AHTLYGQLDS LSFGDGLSGG DTSPYSIQVP DVSFGGLNLS SLQAQGHDGV VHQVVYGLMS GDTGALETAL NGILDDYGLS VNSTFDQVAA ATAVGVQH

2. GIX (non-polymer), 630.365 Da

Total weight

18913.785 Da

Max. entity weight

18283.42 Da

Entity Connection

metal coordination 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	2:GIX1:GA	1:HIS31:NE2
2	metal coordination	sing	2:GIX1:GA	1:TYR74:OZ

Source organism

Serratia marcescens

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.4 %, Completeness: 57.9 %, Completeness (bb): 99.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	57.9 % (1074 of 1855)	42.1 % (390 of 926)	69.7 % (510 of 732)	88.3 % (174 of 197)
Backbone	99.2 % (1053 of 1062)	98.9 % (376 of 380)	99.4 % (504 of 507)	98.9 % (173 of 175)
Sidechain	18.1 % (171 of 944)	2.6 % (14 of 546)	41.5 % (156 of 376)	4.5 % (1 of 22)
Aromatic	0.5 % (1 of 206)	1.0 % (1 of 103)	0.0 % (0 of 102)	0.0 % (0 of 1)
Methyl	12.8 % (25 of 196)	5.1 % (5 of 98)	20.4 % (20 of 98)

1. HasAsm

AFSVNYDSSF GGYSIHDYLG QWASTFGDVN HTNGNVTDAN SGGFYGGSLS GSQYAISSTA NQVTAFVAGG NLTYTLFNEP AHTLYGQLDS LSFGDGLSGG DTSPYSIQVP DVSFGGLNLS SLQAQGHDGV VHQVVYGLMS GDTGALETAL NGILDDYGLS VNSTFDQVAA ATAVGVQH

Show sample condition

Sample

Temperature 303 (±0.5) K, pH 5.6 (±0.1)

#	Name	Isotope labeling	Concentration
1	HasAsm	[U-95% 13C; U-95% 15N]	2.0 mM
2	protoporphyrin IX containing Gallium		2.0 mM
3	Na2HPO4		20 mM
4	NaH2PO4		20 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291
¹³C	DSS	methyl protons	null	indirect	0.2514495

Referencing offset: 0.05 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291
¹³C	DSS	methyl protons	null	indirect	0.2514495

Referencing offset: 0.05 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291
¹³C	DSS	methyl protons	null	indirect	0.2514495

Referencing offset: -0.11 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291
¹³C	DSS	methyl protons	null	indirect	0.2514495

Referencing offset: 0.1 ppm, Outliers: 1 Detail

Release date

2001-11-06

Citation 1

1H, 15N and 13C resonance assignments for the gallium protoporphyrin IX-HasA(sm) hemophore complex
Deniau, C., Couprie, J., Simenel, C., Kumar, V., Stojiljkovic, I., Wandersman, C., Delepierre, M., Lecroisey, A.
J. Biomol. NMR (2001), 21, 189-190, PubMed 11727988 , DOI: , Abstract

Show more 1 citaion

Citation 2

Measurement of J and dipolar couplings from simplified two-dimensional NMR spectra
Ottiger, M., Delaglio, F., Bax, A.
J. Magn. Reson. (1998), 131, 373-378, PubMed 9571116 , DOI 10.1006/jmre.1998.1361 , Abstract

Hide non-primary 1 citaion

Related entities 1. HasAsm, : 1 : 8 : 2 : 42 entities Detail

Interaction partners 1. HasAsm, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 4 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5081_3.str
Diamagnetism of the molecular assembly	True (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	Error

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)
1:1:GIX:GA	2:31:HIS:NE2	unknown	unknown	n/a
1:1:GIX:GA	2:74:TYR:OZ	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr5081_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	1052		99.4 (chain: 1, length: 178)
1	Chemical shift references	chemical_shift_reference	OK	3		No information

Assigned chemical shifts

Saveframe: shift_set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 178, Sequence coverage: 99.4%
- Total number of assignments
  - ¹³C chemical shifts: 504
  - ¹H chemical shifts: 375
  - ¹⁵N chemical shifts: 173
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- 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 (%)
¹³C chemical shifts	732	504	68.9
¹H chemical shifts	926	375	40.5
¹⁵N chemical shifts	197	173	87.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	356	354	99.4
¹H chemical shifts	380	375	98.7
¹⁵N chemical shifts	175	173	98.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	376	150	39.9
¹H chemical shifts	546	0	0.0
¹⁵N chemical shifts	22	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	99	15	15.2
¹H chemical shifts	99	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	102	0	0.0
¹H chemical shifts	103	0	0.0
¹⁵N chemical shifts	1	0	0.0

Keywords HasA protein, resonance assignment, Gallium protoporphyrin IX

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Found 1 Document (1.235 seconds)

BMRB: 5081

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. HasAsm, : 1 : 8 : 2 : 42 entities Detail

Interaction partners 1. HasAsm, : 2 interactors Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 4 contents Detail