BMRB Entry 30997
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30997
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
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Title: Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in d6-DMSO with cis/trans switching PubMed: 36041435
Deposition date: 2022-03-14 Original release date: 2022-09-08
Authors: Ramelot, T.; Tejero, R.; Monteltione, G.
Citation: Bhardwaj, G.; O'Connor, J.; Rettie, S.; Huang, Y.; Ramelot, T.; Mulligan, V.; Alpkilic, G.; Palmer, J.; Bera, A.; Bick, M.; Di Piazza, M.; Li, X.; Hosseinzadeh, P.; Craven, T.; Tejero, R.; Lauko, A.; Choi, R.; Glynn, C.; Dong, L.; Griffin, R.; van Voorhis, W.; Rodriguez, J.; Stewart, L.; Montelione, G.; Craik, D.; Baker, D.. "Accurate de novo design of membrane-traversing macrocycles" Cell 185, 3520-3532 (2022).
Assembly members:
entity_1, polymer, 9 residues, 934.215 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XXAXXLLPX
- assigned_chemical_shifts
- spectral_peak_list
Data type | Count |
13C chemical shifts | 38 |
15N chemical shifts | 5 |
1H chemical shifts | 63 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 9 residues - 934.215 Da.
1 | DPR | MAA | ALA | DVA | MLE | LEU | LEU | PRO | DLE |
Samples:
sample_1: peptide 6 ± 2 mg/mL; TMS 0.03 ± 0.002 %
sample_conditions_1: pressure: 1 atm; temperature: 293 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D NOESY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC-ed | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
2D ROESY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-15N SOFAST | sample_1 | isotropic | sample_conditions_1 |
1D 1H | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
NMRFAM-SPARKY v1.370, Lee, Tonelli, Markley - peak picking
NMRPipe vv10.9, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
TopSpin v3.5 and 4.0.9, Bruker Biospin on NMR - data analysis
PdbStat v5.21.6, Tejero, Snyder, Mao, Aramini, Montelione - data analysis
NMR spectrometers:
- Bruker AVANCE III 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts