Table 1.
Diffraction data collection and refinement statistics.
| Sirt5/FdL1/resveratrol | Sirt3/FdL1/piceatannol | |
| Space group | P21 | R32 |
| Unit cell constants | a = 41.3 Å, b = 112.7 Å c = 55.9 Å; β = 90.1° | a = b = 114.6 Å, c = 123.7 Å |
| Resolution (Å) | 38.8–2.6 | 38.7–2.3 |
| Unique reflections | 15354 | 14069 |
| <I/σ>(outermost shell) | 14.5 (3.0) | 20.0 (4.3) |
| Completeness (outermost shell) | 97.6 (93.4) | 99.9 (99.9) |
| Rmerge (a) (outermost shell) (%) Rmeas (b) (outermost shell) (%) | 7.5 (45.4) 8.8 (53.6) | 8.4 (48.7) 9.1 (52.7) |
| Resolution range for refinement (Å) | 38.8–2.6 | 38.7–2.3 |
| Total reflections used | 15353 | 13365 |
| Number of atoms in asymmetric unit | ||
| Protein | 4111 | 2068 |
| Ligands | 63 | 78 |
| Water | 15 | 103 |
| R.m.s. deviations: | ||
| Bond length (Å) | 0.01 | 0.02 |
| Bond angles (°) | 1.3 | 1.9 |
| Average B factor (Å2) | ||
| Protein | 40.6 | 31.3 |
| Peptide | 62.2 | 34.5 |
| Resveratrol/Piceatannol | 63.2 | 35.2 |
| Zinc ions | 32.2 | 21.8 |
| Final Rcryst/Rfree (c)(d)(e) (%) | 19.9/25.2 (twinned R values) | 17.4/24.1 |
(a)
I is the intensity of an individual measurement and the corresponding mean value.
(b)
for details see [62] .
(c)
is the observed and the calculated structure factor amplitude.
(d)
Rfree was calculated from 5% of measured reflections omitted from refinement and not related by the twinning law to reflections of the Rcryst set.
doi:10.1371/journal.pone.0049761.t001