BMRBj - BMREntryMaster

Found 1 Document (1.263 seconds)

BMRB: 6504

2EYB

1H, 13C, and 15N Chemical shift Assignments for crambin in DPC micelles

Authors

Ahn, H., Markley, J.L.

Assembly

crambin

Entity

1. crambin (polymer, Thiol state: all disulfide bound), 46 monomers, 4736.429 Da Detail

TTCCPSIVAR SNFNVCRLPG TPEALCATYT GCIIIPGATC PGDYAN

Formula weight

4736.429 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS40:SG
2	disulfide	sing	1:CYS4:SG	1:CYS32:SG
3	disulfide	sing	1:CYS16:SG	1:CYS26:SG

Source organism

Crambe hispanica subsp. abyssinica

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 91.2 %, Completeness (bb): 97.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.2 % (433 of 475)	92.5 % (223 of 241)	87.9 % (167 of 190)	97.7 % (43 of 44)
Backbone	97.0 % (258 of 266)	98.9 % (90 of 91)	95.5 % (128 of 134)	97.6 % (40 of 41)
Sidechain	86.5 % (217 of 251)	88.7 % (133 of 150)	82.7 % (81 of 98)	100.0 % (3 of 3)
Aromatic	34.6 % (9 of 26)	69.2 % (9 of 13)	0.0 % (0 of 13)
Methyl	100.0 % (54 of 54)	100.0 % (27 of 27)	100.0 % (27 of 27)

1. crambin

TTCCPSIVAR SNFNVCRLPG TPEALCATYT GCIIIPGATC PGDYAN

Show sample condition

Sample

Temperature 298 (±0.2) K, pH 6.0 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	crambin	13C, 15N	protein	0.5 mM

Release date

2006-06-25

Citation

NMR solution structures of crambin determined in a mixed organic/aqueous solvent and in detergent micelles: effect of lipid chains on protein compactness and stability
Ahn, H., Markley, J.L.
Proc. Natl. Acad. Sci. U.S.A.

Related entities 1. crambin, : 1 : 14 : 1 : 58 entities Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr6504_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:CYS:SG	1:40:CYS:SG	oxidized, CA 54.08, CB 41.531 ppm	oxidized, CA 54.595, CB 39.696 ppm	n/a
1:4:CYS:SG	1:32:CYS:SG	oxidized, CA 53.476, CB 45.46 ppm	oxidized, CA 59.122, CB 47.77 ppm	n/a
1:16:CYS:SG	1:26:CYS:SG	oxidized, CA 59.56, CB 38.596 ppm	oxidized, CA 56.673, CB 38.213 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr6504_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chem_shift_list_1	OK	489		100.0 (chain: 1, length: 46)
1	Chemical shift references	chemical_shift_referencing	OK	3		No information

Assigned chemical shifts

Saveframe: chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 46, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 277
  - ¹³C chemical shifts: 167
  - ¹⁵N chemical shifts: 45
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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

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Found 1 Document (1.263 seconds)

BMRB: 6504

Sample

Related entities 1. crambin, : 1 : 14 : 1 : 58 entities Detail

Chemical shift validation 3 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	241	223	92.5
¹³C chemical shifts	190	167	87.9
¹⁵N chemical shifts	46	45	97.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	91	90	98.9
¹³C chemical shifts	92	86	93.5
¹⁵N chemical shifts	41	40	97.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	150	133	88.7
¹³C chemical shifts	98	81	82.7
¹⁵N chemical shifts	5	5	100.0