Akiko Asano*, Takeshi Yamada, Yoshio Katsuya, Taizo Taniguchi, Masahiro Sasaki and Mitsunobu Doi
J. Peptide Res., 66 (Suppl. 1), 90-98 (2006).
@Mar. 2006
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Conformational restraints induced by modification of configuration of threonine and
oxazoline residues in ascidiacyclamide analogues.
Akiko Asano*, Takeshi Yamada, Yoshio Katsuya, Taizo Taniguchi, Masahiro Sasaki and Mitsunobu Doi J. Peptide Res., 66 (Suppl. 1), 90-98 (2006). @Mar. 2006 |
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X-Ray Data Summary
Compound 3 4 5 6
Our nomemc. dASC5 ASC5 dASC8 ASC8
AA @ 2 and 6 Thr aOxz D-allo-Thr D-Oxz
Formula C36H56N8O8S2, C36H52N8O6S2, C36H56N8O8S2, C36H52N8O6S2,
C6H6 H2O 2(C3H7NO) H2O
Mr 871.14 774.99 939.2 774.99
C.System orthorhombic orthorhombic orthorhombic orthorhombic
SPG P21 2 21 P212121 P212121 P21212
a, Å 10.2890(7) 10.4017(2) 11.273(5) 13.876(4)
b, Å 10.9986(6) 18.3304(5) 17.320(6) 17.341(8)
c, Å 19.7712(9) 21.6941(6) 25.213(5) 9.086(3)
V, A3 2237.4(2) 4136.4(2) 4923(3) 2186(1)
TEMP, K 100 100 100 293
Dx, g cm-3 1.293 1.244 1.267 1.177
F(000) 932 1656 2016 828
μ, mm-1 0.179 0.183 0.172 1.53
λ, Å 0.836 0.836 0.836 1.5418
Radiation SP8/BL24XU-A SP8/BL24XU-A SP8/BL24XU-A RU200
Device RAXIS-IV RAXIS-IV RAXIS-IV AFC5R
NREF obs. 7993 4369 14984 3587
Rint 0.0526 0 0.0552 0.0369
θmax 31.53 30.64 29.84 70.04
NREF 4492 4369 8213 3150
Flack 0.5(1) 0.43(9) 0.83(7) 0.02(5)
Npara 275 507 580 241
R 0.0763 0.0444 0.0518 0.0734
wR 0.2065 0.113 0.1319 0.1927
Goodness of fit 1.066 1.083 1.03 1.118
(Δ/σ)max 0.012 0.006 0.003 0.001
Fraction 0.982 0.993 0.936 0.955
Δρmax, e A-3 0.45 0.464 0.675 0.876
Δρmin, e A-3 -0.496 -0.345 -0.291 -0.309
Get PDB o5whole.pdb a5.pdb o8.pdb a8whole.pdb
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