Table 1

Statistics for data collection and refinement

StatisticXDHXOXDH
Fe-edgeFe-peak
d-Spacing, Å25–2.125–2.525–4.025–4.0
Wavelength0.97901.00001.74191.7338
No. of unique reflections* (free)154,198 (7,710)51,300 (4,651)25,56226,217
Completeness, %87.397.997.499.7
I/σ(I)12.016.513.821.3
Rcryst* (Rfree)19.8 (23.8)21.2 (27.5)
Deviations in bond lengths, Å0.0100.013
Deviations in bond angles, °1.31.4
Average B-value, Å218.837.1
No. of nonhydrogen atoms22,37210,109
Waters2,049597
  • * Rcryst = Σhkl |FobsFcalc|/Fobs, where Fobs and Fcalc are the observed and the calculated structure factors, respectively, and the summation is over the reflections used for model refinement. 

  • Rfree as for Rcryst except summed only over the reflections not used for model refinement (5.0% for XDH and 9.1% for XO).