Table 1.
Data collection and refinement statistics for ASV IN core domain complex with inhibitor Y-3
| Measurements | pH 5.6 (citrate)
|
pH 7.5 Hepes
|
|
|---|---|---|---|
| No metal bound | No metal bound | Mn2+ bound | |
| Unit cell dimensions (a, c) Å | 66.71, 81.02 | 66.44, 81.28 | 66.44, 81.07 |
| Highest resolution of x-ray data, Å | 2.0 | 1.9 | 1.9 |
| Total number of reflections | 93168 | 115637 | 92081 |
| Unique reflections, n | 12682 | 14942 | 14653 |
| Completeness, % | 99.0 | 99.9 | 98.2 |
| Rsym*, % | 7.2 | 5.8 | 6.6 |
| Rcryst†, % | 15.1 | 15.5 | 15.2 |
| Rfree†, % | 22.2 | 21.2 | 21.0 |
| Rms deviation from ideal geometry | |||
| Bond lengths, Å | 0.011 | 0.012 | 0.012 |
| Bond angles, ° | 1.42 | 1.67 | 1.62 |
| Improper angles, ° | 1.98 | 1.99 | 1.83 |
| Dihedral angles, ° | 23.31 | 23.37 | 23.30 |
| Average B-factor, Å2 | |||
| All nonhydrogen atoms | 30.85 | 30.26 | 29.65 |
| Inhibitor atoms | 31.33 | 42.17 | 31.54 |
| Nonhydrogen atoms, n | |||
| All atoms | 1279 | 1316 | 1320 |
| Water molecules | 126 | 169 | 172 |
*
Rsym(I) = ΣΣ/I(I)−〈I(hkl)〉//Σ(I), summed over all reflections and observations, where I(I) is the ith observation of the hkl reflection intensity and 〈I(hkl)〉 is the mean hkl reflection intensity.
†
Rcryst(F) = Σh//Fobs(h)/−/Fcalc(h)///Σh/Fobs(h)/, where Fobs and Fcalc are the observed and calculated structure-factor amplitudes for the reflection with Miller indices h = (h, k, l). The free R-factor (Rfree) is calculated for a random set of reflections (10%) excluded from the refinement.