Table 1.
X-ray data collection and refinement statistics for the crystal structure of the Y73A variant of Yfh1 with and without Co2+.
| Data collection | Y73A | Co(II)-soak |
|---|---|---|
| Beamline | I911-2 | I911-3 |
| Space group | I213 | I213 |
| Wavelength (Å) | 1.038 | 1.605 |
| Cell dimensions, a = b = c (Å) | 121.36 | 121.20 |
| Resolution range (Å) | 2.96 (3.03–2.96) | 3.2 (3.28–3.2) |
| Completeness (%) | 99.0 (99.1) | 99.8 (99.9) |
| I/σ(I) (%) | 22.6 (2.5) | 25.4 (3.1) |
| No. of unique reflections | 12,005 (929) | 9,507 (705) |
| Ramerge | 5.6 (65.3) | 4.6 (49.3) |
| Refinement | ||
| Rbcryst (Rfree) | 0.266 (0.292) | 0.204 (0.256) |
| R.m.s.d. bond (Å) | 0.014 | 0.014 |
| R.m.s.d. angles (°) | 1.71 | 1.83 |
a
Rmerge = Σ|Ii - <I>|/ΣI, where Ii is an individual intensity measurement and <I> is the average intensity for this reflection.
b
RCryst = Σ|Fobs - Fcalc|/ΣFobs, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. Rfree is the same as Rcryst but calculated on 5% of the data excluded from refinement.