Table 1.
Crystallographic statistics
| Data Collectiona | ||
|---|---|---|
| CaM-CaMBD2-a Complex with phenylurea | CaM-CaMBD2-a Complex with 1-EBIO | |
| Space Group Unit Cell Dimensions |
C2 a=76.5 Å, b=66.9 Å, c=65.1 Å α=90.0°, β=93.3°, γ=90.0° |
C2 a=77.0 Å, b=66.7 Å, c=64.9 Å α=90.0° β =94.0°, γ=90.0° |
| Wavelength (Å) | 1.12 | 1.12 |
| Resolution range (Å) | 50–1.65 (1.69–1.65) | 25–1.63 (1.67–1.63) |
| Completeness (%) | 99.5 (99.7) | 99.2 (99.5) |
| Total Observations | 197,980 (14,626) | 200,171 (15,060) |
| Unique Observations | 39,245 (2,902) | 40,567 (2,989) |
| Mean Redundancy | 5.0 (5.0) | 4.9 (5.0) |
| Mean I/σ(I) | 22.5 (2.3) | 12.3 (2.2) |
| Rmergeb | 0.035 (0.645) | 0.063 (0.595) |
| Rpimc | 0.017 (0.319) | 0.031 (0.288) |
| Model Refinementa | ||
| Resolution Range (Å) | 50–1.65 (1.69–1.65) | 50–1.63 (1.67–1.63) |
| Number of reflections | 39,243 (2,804) | 40,565 (2,886) |
| Rworkd | 0.191 (0.294) | 0.192 (0.265) |
| Rfreed | 0.228 (0.341) | 0.227 (0.304) |
| Number of atoms/Average B-factor (Å2) | 2,310/37.9 | 2,354/34.6 |
| protein | 2,069/37.2 | 2,069/33.5 |
| calcium ions | 2/38.8 | 2/36.1 |
| solvent waters | 208/42.0 | 250/41.1 |
| SK channel modulator | 10/36.4 | 12/45.0 |
| Phi/Psi angles most favored(%)/outliers(#) | 98.7/0 | 98.3/0 |
| r.m.s.d. bond angles (°) | 1.264 | 1.258 |
| r.m.s.d. bond lengths (Å) | 0.011 | 0.011 |
a
Values in parentheses refer to data in the highest resolution shell.
b
Rmerge = ΣhklΣj | Ij − 〈I〉 | /ΣhklΣj Ij. 〈I〉 is the mean intensity of j observations of reflection hkl and its symmetry equivalents.
c
Rpim (precision-indicating merge) = Σhkl (1/nhkl − 1)1/2 Σj | Ij − 〈I〉 | /ΣhklΣj Ij. n is the number of observations of reflection hkl.
d
Rcryst = Σhkl | Fobs − kFcalc | /Σhkl | Fobs |. Rfree = Rcryst for 5% of reflections excluded from crystallographic refinement.