Thanos et al. 10.1073/pnas.0607058103. |
Fig. 7. Detailed structures showing the docking of SP4206 (sticks with silhouettes) onto the apo form of IL-2 in ribbons (Top), the SP4206-bound WT IL-2 (Middle), or SP4206 docked into the V69A structure (Bottom). The F42 and V69 residues in IL-2 are shown in space-filling view. Note that SP4206 shows steric clash when docked into the apo form of IL-2 because F42 and V69 are in an up conformation (Top), but is appropriately packed into either the WT-bound form (Middle) or the V69A-bound form (Bottom), where F42 is down.
Table 3. Crystallographic data for SP4160 binding to IL-2 V69A
Data | SP4160/IL-2 V69A |
Space group | P 212121 |
Cell constants, Å | |
a = 90° | 53.51 |
b = 90° c = 90° | 85.13 122.14 |
No. of molecules per asymmetric unit | 4 |
Resolution, Å | 15-2.70 |
Wavelength, Å | 1.08 |
No. of unique reflections | 14,582 |
Completeness, % | 97.5 (97.4)* |
R sym(I),† % | 9.7 (26.2)* |
I /s<I> | 5.5 (2.7)* |
R cryst,‡ % | 25.8 |
R free,§ (%) | 30.8 (771) |
*Values in parentheses are for the highest-resolution bin.
†
Rsym(I) = Shk |Ihkl - <Ihkl>|/ShklIhkl, where Ihkl is the intensity of reflection hkl.‡
Rcryst = Shkl ||Fobs| - |Fcalc||/|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively, for the data used in refinement.§
Rfree = Shkl||Fobs| - |Fcalc||/|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively, for data omitted from refinement (number of included reflections in parentheses).