| [Leu]Ascidiacyclamide
cyclo(-Leu-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz-) 
|
 This structer was produced by RasMol, and stucked by GifBuilder (Yves Piguet, 1997) |
Paper: Conformational Change of Ascidiacyclamide Caused by Asymmetric Modification for An Isoleucine Residue: Structural Analyses of [Gly], [Leu] and [Phe]Ascidiacyclamides by X-Ray Diffraction and NMR Spectroscopy
Mitsunobu Doi, Fumiyoshi Shinozaki, Yasuko In, Toshimasa Ishida, Daisuke Yamamoto, Miyoko Kamigauchi, Makiko Sugiura, Yasumasa Hamada, Kohfuku Kohda, Takayuki Shioiri
Biopolymers 49, 459-469 (1999).
X-Ray Data Summary
| formula | 1/2(C36H52N8O6S2,C6H6) | ||
| weight | 913.19 | ||
| symmetry | monoclinic | ||
| space group | C2 | ||
| Cell | Crystal | ||
| a (Ang) | 16.045(3) | description | plate |
| b (Ang) | 13.0060(16) | colour | colorless |
| c (Ang) | 12.7910(15) | size (mm) | 0.5x0.0.3x0.1 |
| alpha (deg) | 90.0 | Dx (g/ml) | 1.156 |
| beta (deg) | 100.630(13) | F(000) | 976 |
| gamma (deg) | 90.0 | mu(CuKa) | 1.335 |
| V (Ang^3) | 2623.4(7) | ||
| Z | 2 | ||
| Refinement | Diffrn measurement | ||
| Flack | 0.01(5) | device type | Rigaku AFC5R/RU-200 |
| parameters | 301 | decay | ? % |
| restraints | 18 | index limit | -18-h-18,0-k-14,0-L-14 |
| R_factor_gt | 0.0565 | theta (deg.) | 3.52 - 62.07 |
| wR_factor_gt | 0.0565 | total reflections | 2079 |
| Delta rho_max | 0.048 | reflections(obs) | 1827 .gt. 2sigma(I) |
| Delta rho_min | -0.066 | Structure | |
| shift/su_max | 0.158 | solution | MULTAN88 |
| Goodness of fit | 0.503 | refinement | SHELXL-93 |
Get PDB coordinates
Solution structures of constrained molecular dynamics based on NMR/NOE-distance parameters
You can get the coordinates, Dr.Jaspars.
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[Gly]ASC
[Leu]ASC
[Phe]ASC
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Date: Oct.1999