Table 1.
Data collection and refinement statistics
| Parameters | High resolution | Se_Peak |
|---|---|---|
| Synchrotron | 4A (MX4A), PAL | 4A (MX4A), PAL |
| Wavelength (Å) | 0.9796 | 0.9794 |
| Space group | P212121 | |
| Cell parameters (Å) | a = 71.24, b = 88.78, c = 114.23 | a = 71.01, b = 89.04, c = 113.66 |
| Resolution (Å) | 50.0–2.50 (2.59–2.50) | 50.0–2.70 (2.80–2.70) |
| Completeness (%) | 99.1 (97.5) | 99.8 (99.6) |
| Redundancy | 5.6 (4.2) | 6.8 (6.3) |
| Rsyma (%) | 9.7 (32.0) | 9.0 (42.3) |
| Reflections, total/unique | 142 948/25 725 | 133 697/20 521 |
| I/Sigma(I) | 18.6 (3.7) | 21.1 (3.5) |
| FOMb, solve/resolve (50–3.0 Å) | 0.27/0.53 | |
| Rfactorc (%)/Rfreed (%) | 21.8/24.2 | |
| No. of atoms, protein/water | 4176/345 | |
| B factors (Å2), protein/water | 43.65/45.38 | |
| RMSDs, bonds (Å)/angles (°) | 0.008/1.60 | |
| Geometry (%) | ||
| Most favored | 92.6 | |
| Additionally allowed | 6.7 | |
| Generously allowed | 0.7 |
Values in parentheses are for the highest-resolution shell. FOM, figure of merit; rmsds, root-mean-square-deviations.
aRsym=Σhkl Σj|Ij – <I>|/ΣhklΣjIj, where <I> is the mean intensity of reflection hkl.
bFigure of merit = |ΣP(α)eiα/ΣP(α)|, where P(α) is the phase probability distribution and α is the phase (50.0–3.0 Å).
cRfactor= Σhkl||Fobs|–|Fcalc||/Σhkl|Fobs|; where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively, for the reflections hkl included in the refinement.
dRfree is the same as Rfactor but calculated over a randomly selected fraction (10%) of the reflection data not included in the refinement.