BMRB Entry 19611
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19611
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Jia, Xinying; Kwon, Soohyun; Wang, Ching-I Anderson; Huang, Yen-Hua; Chan, Lai; Tan, Chia Chia; Rosengren, K. Johan; Mulvenna, Jason; Schroeder, Christina; Craik, David. "Semienzymatic cyclization of disulfide-rich peptides using Sortase A." J. Biol. Chem. 289, 6627-6638 (2014).
PubMed: 24425873
Assembly members:
entity, polymer, 33 residues, 3189.603 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity: GGGCGETCVGGTCNTPGCTC
SWPVCTRNGLPVT
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 74 |
| 1H chemical shifts | 184 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Enzymatic cyclisation of kalata B1 using sortase A | 1 |
Entities:
Entity 1, Enzymatic cyclisation of kalata B1 using sortase A 33 residues - 3189.603 Da.
| 1 | GLY | GLY | GLY | CYS | GLY | GLU | THR | CYS | VAL | GLY | ||||
| 2 | GLY | THR | CYS | ASN | THR | PRO | GLY | CYS | THR | CYS | ||||
| 3 | SER | TRP | PRO | VAL | CYS | THR | ARG | ASN | GLY | LEU | ||||
| 4 | PRO | VAL | THR |
Samples:
Kal-sortase: Kal-sortase 1 mM; H2O 90%; D2O 10%
sample_conditions_1: pH: 6.1; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | Kal-sortase | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | Kal-sortase | isotropic | sample_conditions_1 |
| 2D DQF-COSY | Kal-sortase | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | Kal-sortase | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | Kal-sortase | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection, processing
XEASY, Bartels et al. - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
Molmol, Koradi, Billeter and Wuthrich - data analysis
MolProbity, Richardson - data analysis
NMR spectrometers:
- Bruker Avance 600 MHz