X-Ray Data Summary
| compound |
C-Phe |
C-Ser |
C-Lys |
| formula |
4(C16H18N4O4) |
2(C10H14N4O5, H2O) |
2(C13H21N5O4) |
| weight |
1321.4 |
456.5 |
622.5 |
| space group |
P1 |
P1 |
P1 |
| Cell |
| a, Ang. |
9.359(1) |
4.863(1) |
6.9334(9) |
| b, Ang. |
10.345(1) |
10.771(2) |
8.298(1) |
| c, Ang. |
16.925(2) |
12.228(2) |
13.249(2) |
| α, deg. |
92.079(2) |
80.45(3) |
90.780(2) |
| β, deg. |
95.775(2) |
89.23(3) |
93.498(2) |
| γ, deg. |
95.245(2) |
88.61(3) |
107.293(2) |
| volume, Ang^3 |
1621.7(4) |
631.4(2) |
726.0(2) |
| Z |
4 |
2 |
2 |
| Crystal |
| Dx, g/ml |
1.353 |
1.516 |
1.424 |
| F(000) |
696 |
304 |
332 |
| μ, mm^-1 |
0.100 |
0.126 |
0.108 |
| Radiation |
Mo Kα |
Mo Kα |
Mo Kα |
| Diffrn measurement |
| device type |
Bruker SMART APEX |
Bruker SMART APEX |
Bruker SMART APEX |
| T, K |
100 |
100 |
100 |
| No.of reflections (obs) |
8913 |
3919 |
7954 |
| Rint |
0.0250 |
0.0221 |
0.0253 |
| θmax (deg.) |
25.68 |
25.68 |
26.36 |
| No.of reflections (I>2σ(I)) |
5788 |
2284 |
2714 | |
| Refinement |
| Flack |
-0.6(13) |
0.6(14) |
-0.5(11) |
| parameters |
896 |
377 |
399 |
| restraints |
180 |
3 |
3 |
| Goodness of fit |
1.130 |
1.167 |
1.000 |
| Δ/σmax |
0.011 |
0.007 |
<0.001 |
| R1 |
0.0641 |
0.0479 |
0.0381 |
| wR |
0.1478 |
0.1131 |
0.0969 |
| Δρmax, e A^-3 |
0.331 |
0.321 |
0.341 |
| Δρmin, e A^-3 |
-0.313 |
-0.254 |
-0.194 |
| PDB |
here |
here |
here |
|
