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Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 5.5, Details 5 mg/mL Design 7.3b, 5 % v/v [U-2H] glycerol, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Design 7.3b	natural abundance		5 mg/mL
2	glycerol	[U-2H]		5 % v/v

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Calculated from 20 models in PDB: 6BF5, Strand ID: A Detail

Release date

2018-01-02

Citation

Comprehensive computational design of ordered peptide macrocycles
Hosseinzadeh, P., Bhardwaj, G., Mulligan, V.K., Shortridge, M.D., Craven, T.W., Pardo-Avila, F., Rettie, S.A., Kim, D.E., Silva, D.A., Ibrahim, Y.M., Webb, I.K., Cort, J.R., Adkins, J.N., Varani, G., Baker, D.
Science (2017), 358, 1461-1466, PubMed 29242347 , DOI 10.1126/science.aap7577 , Abstract

Entries sharing articles BMRB: 11 entries Detail

  BMRB: 30359 released on 2018-01-02
    Title Solution structure of de novo macrocycle design10.1
  BMRB: 30365 released on 2018-01-02
    Title Solution structure of de novo macrocycle design7.3a
  BMRB: 30355 released on 2018-01-01
    Title Solution structure of de novo macrocycle Design8.1
  BMRB: 30356 released on 2017-12-20
    Title Solution structure of de novo macrocycle design7.1
  BMRB: 30357 released on 2017-12-20
    Title Solution structure of de novo macrocycle design8.2
  BMRB: 30358 released on 2017-12-20
    Title Solution structure of de novo macrocycle design9.1
  BMRB: 30360 released on 2017-12-20
    Title Solution structure of de novo macrocycle design10.2
  BMRB: 30361 released on 2017-12-20
    Title Solution structure of de novo macrocycle design11_ss
  BMRB: 30362 released on 2017-12-20
    Title Solution structure of de novo macrocycle design12_ss
  BMRB: 30363 released on 2017-12-20
    Title Solution structure of de novo macrocycle design14_ss
  BMRB: 30364 released on 2017-12-20
    Title Solution structure of de novo macrocycle design7.2

Experiments performed 2 experiments Detail

NMR combined restraints 3 contents Detail

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:PRO:C	1:4:DPR:N	unknown	unknown	n/a
1:4:DPR:C	1:5:LYS:N	unknown	unknown	n/a
1:5:LYS:C	1:6:DTH:N	unknown	unknown	n/a
1:6:DTH:C	1:7:DAS:N	unknown	unknown	n/a

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	4	DPR	D-PROLINE	Assigned chemical shifts, Distance restraints, Coordinates
A	6	DTH	D-THREONINE	Assigned chemical shifts, Coordinates
A	7	DAS	D-ASPARTIC ACID	Assigned chemical shifts, Coordinates

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	7	0	0	100.0

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	5		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	35		100.0 (chain: A, length: 7)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	27 (1)	noe	71.4 (chain: A, length: 7)

Comp_index_ID	Comp_ID
4	DPR
6	DTH
7	DAS

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	29	24	82.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	6	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	18	81.8

Keywords DE NOVO PROTEIN, de novo, macrocycle

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30366_6bf5.nef
Input source #2: Coordindates	6bf5.cif
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	True (see coordinates for details)
Overall data processing status	Warning

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BMRB: 30366

Sample

Entries sharing articles BMRB: 11 entries Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail