Table 1 Data collection and Refinement parameters for Ac-Gly-Ala-ΔPhe-Leu-Gly-ΔPhe-Leu-Gly-ΔPhe-Ala-Gly-NH₂.

Molecular weight

(1091 + 54) Da

Temperature

100 K

Crystal System

Triclinic

Space Group

P1

Cell Parameter

a = 11.2555(6) Å, b = 12.5450(6) Å, c = 21.6444(14) Å α = 75.460(2)°, β = 89.369(2)°,γ = 80.988(5)°

Cell Volume

2920.5(3)Å ³

Z (molecules/unit cell)

2

Molecules/asymmetric Unit

2

Density Calculated

1.241 g cm^-3

μ

8.9 cm^-1

Radiation used

(λ = 0.92015 Å)

Resolution

0.88 Å

Unique reflections

8082

Observed reflections

7057 [|F_o| > 4σ(|F_o|)]

Structure Solution

SHELXS97

Refinement Procedure

Full-matrix least-squares refinement on |F_o|² using SHELXL97

Number of parameter refined

1457

Data/Parameter

4.8

R

0.0667 (for [|F_o| > 4σ(|F_o|)])

wR2

0.1853 (for all unique reflections)

GooF (s)

1.076

Residual electron density

Max. = 0.41 e/Å ³

Min = -0.31 e/Å ³