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Information card for entry 1506795
Preview
| Coordinates | 1506795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H19 N O4 S |
|---|---|
| Calculated formula | C14 H19 N O4 S |
| SMILES | S([C@](NC(=O)C)(C(=O)OC)[C@H](O)C)Cc1ccccc1 |
| Title of publication | Structure of subtilosin A, a cyclic antimicrobial peptide from Bacillus subtilis with unusual sulfur to alpha-carbon cross-links: formation and reduction of alpha-thio-alpha-amino acid derivatives. |
| Authors of publication | Kawulka, Karen E.; Sprules, Tara; Diaper, Christopher M.; Whittal, Randy M.; McKay, Ryan T.; Mercier, Pascal; Zuber, Peter; Vederas, John C. |
| Journal of publication | Biochemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Journal issue | 12 |
| Pages of publication | 3385 - 3395 |
| a | 6.1115 ± 0.0013 Å |
| b | 13.323 ± 0.003 Å |
| c | 8.8714 ± 0.0019 Å |
| α | 90° |
| β | 93.246 ± 0.004° |
| γ | 90° |
| Cell volume | 721.2 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506795.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506795.cif |
| 131991 | 2015-02-18 | cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '�%' repetitions from 38 CIFs in 1/50/. |
1506795.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506795.cif |
| 51360 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506795 via cif-deposit CGI script. |
1506795.cif |
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Users of the data should acknowledge the original authors of the
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