Table 1.
Data collection and refinement statistics.
| NAPE-PLD | ||
|---|---|---|
| Data Collection | Native | SeMet |
| Synchrotron, Beamline | ELETTRA, XRD1 | ESRF, ID23h2 |
| Wavelength (Å) | 0.9795 | 0.8729 |
| Space group | P6522 | P6522 |
| Cell dimensions | ||
| a, b, c (Å) | 95.10, 95.10, 444.17 | 95.19, 95.19, 444.27 |
| α, β, γ (deg) | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 88.83 - 2.65 (2.72 - 2.65) | 55.53 - 3.20 (3.42 - 3.20) |
| Rsym | 0.05 (0.55) | 0.16 (0.56) |
| I / σI | 26.7 (3.8) | 22.6 (9.3) |
| Completeness (%) | 100.0 (99.9) | 100.0 (100.0) |
| Redundancy | 14.1 (12.3) | 41.2 (42.9) |
| Resolution (Å) | 82.36 - 2.65 (2.72 - 2.65) | 55.53 - 3.20 (3.42 - 3.20) |
| No. unique reflections | 34047 | 20932 |
| SAD Phasing | ||
| No. molecules in the a.u. | 2 | |
| No. of Se sites | 16 | |
| Solvent content | 0.63 | |
| FOM a | 0.404 | |
| Refinement Statistics | ||
| Rwork / Rfree b | 0.214 (0.334) / 0.253 (0.331) | |
| No. atoms | 5875 | |
| Protein | 5361 | |
| Zinc | 4 × 1 | |
| PE | 2 × 44 | |
| DC | 7 × 28 | |
| Sulfate | 3 × 5 | |
| Water | 100 | |
| B-factors (Å2) | 76.0 | |
| Protein | 77.2 | |
| Zinc | 62.2 | |
| PE | 70.1 | |
| DC | 70.3 | |
| Sulfate | 60.4 | |
| Water | 59.3 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.014 | |
| Bond angles (deg) | 2.38 | |
| Ramachandran plot c | ||
| preferred (%) | 88.0 | |
| allowed (%) | 7.1 | |
| outliers (%) | 4.9 |
The numbers in parentheses are for the highest resolution shell.
a
Figure of Merit (experimental phases) = <|ΣP(α)exp(iα)/ΣP(α)|>, where a is the phase and P(α) is the phase probability distribution.
b
The Rfree was Calculated with a random 5% of the reflections.
c
Values from Molprobity (http://molprobity.biochem.duke.edu).