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Information card for entry 4110917
Preview
| Coordinates | 4110917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cucurbit[8]uril/WGG peptide complex |
|---|---|
| Formula | C63 H172 N36 O44 |
| Calculated formula | C63 H66 N36 O42 |
| SMILES | [NH3+][C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCC(=O)NCC(=O)[O-].C1(=O)N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN1C1C2N2C(=O)N1CN1C%16C%15N(C1=O)CN1C%14C%13N(C1=O)CN1C%12C%11N(C1=O)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C6C5N(C1=O)CN1C4C3N(C1=O)C2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Sequence-Specific Recognition and Cooperative Dimerization of N-Terminal Aromatic Peptides in Aqueous Solution by a Synthetic Host |
| Authors of publication | Lisa M. Heitmann; Alexander B. Taylor; P. John Hart; Adam R. Urbach |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 12574 - 12581 |
| a | 22.65 ± 0.02 Å |
| b | 22.65 ± 0.02 Å |
| c | 21.63 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11097 ± 17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.1301 |
| Residual factor for significantly intense reflections | 0.1288 |
| Weighted residual factors for significantly intense reflections | 0.3464 |
| Weighted residual factors for all reflections included in the refinement | 0.3488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.61 |
| Diffraction radiation wavelength | 0.88559 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178880 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09. |
4110917.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110917.cif |
| 59924 | 2012-06-14 | cif/ Adding structures of 4110917 via cif-deposit CGI script. |
4110917.cif |
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Users of the data should acknowledge the original authors of the
structural data.