36
2 Synthesis of In-Tether Chiral Center Peptides …
Fig. 2.7 Thermal ellipsoid
and backbone H-bonds
crystal structures of
pentapeptide 10b cyclo-AcCAAIS 5 (2-Me)-NH 2
thermal elipsoid & backbone H-bonds
Table 2.4 Statistics of data
collection and structure
refinement
Crystal name
Cyclo-Ac-CAAIS 5 (2-Me)-NH 2
Data collection
Cu Kα
Chemical formula
Molecular Weight
Temperature(K)
Wavelength(Å)
Space group
C25 H44 N6 O6 S
556.72
100
1.5418
P212121
Cell dimensions
a, b, c (Å)
8.94, 19.40, 20.42
α, β, γ (°)
90.0, 90.0, 90.0
Resolution (Å)
20.42-0.82(0.86-0.82)
R merge
0.15(0.41)
I/σ I
13.6(3.0)
Completeness (%)
99.1(94.0)
Redundancy
Mosaicity
9.72(3.44)
1.32
Refinement
Resolution (Å)
Refinement method
0.82
Full-matrix least-squares on F 2
No. Reflections Measured
Unique reflections
Corrections
Friedel pairs
Structure solution
Flack parameter
36,111
6500
Lorentz-polarization
2805
Direct Methods (ShelxD)
0.19
R [F2 > 2σ(F2)], wR(F2)* 0.23, 0.58
Goodness-of-fit on F 2
1.867
H-atom treatment
H atom Parameters constrained
Values in parentheses refer to data in the outlier resolution shell
*High values beyond of normal range due to the difficulty of
crystallization thus bad crystals have to be used for data collection
2 Synthesis of In-Tether Chiral Center Peptides …
Fig. 2.7 Thermal ellipsoid
and backbone H-bonds
crystal structures of
pentapeptide 10b cyclo-AcCAAIS 5 (2-Me)-NH 2
thermal elipsoid & backbone H-bonds
Table 2.4 Statistics of data
collection and structure
refinement
Crystal name
Cyclo-Ac-CAAIS 5 (2-Me)-NH 2
Data collection
Cu Kα
Chemical formula
Molecular Weight
Temperature(K)
Wavelength(Å)
Space group
C25 H44 N6 O6 S
556.72
100
1.5418
P212121
Cell dimensions
a, b, c (Å)
8.94, 19.40, 20.42
α, β, γ (°)
90.0, 90.0, 90.0
Resolution (Å)
20.42-0.82(0.86-0.82)
R merge
0.15(0.41)
I/σ I
13.6(3.0)
Completeness (%)
99.1(94.0)
Redundancy
Mosaicity
9.72(3.44)
1.32
Refinement
Resolution (Å)
Refinement method
0.82
Full-matrix least-squares on F 2
No. Reflections Measured
Unique reflections
Corrections
Friedel pairs
Structure solution
Flack parameter
36,111
6500
Lorentz-polarization
2805
Direct Methods (ShelxD)
0.19
R [F2 > 2σ(F2)], wR(F2)* 0.23, 0.58
Goodness-of-fit on F 2
1.867
H-atom treatment
H atom Parameters constrained
Values in parentheses refer to data in the outlier resolution shell
*High values beyond of normal range due to the difficulty of
crystallization thus bad crystals have to be used for data collection