Extended Data Table 1 Merging and refinement statistics for (a) the refined data sets including all lattices or (b) for the additional data sets containing only lattices with unit cells within 1% of the target unit cell

From: Structures of the intermediates of Kok’s photosynthetic water oxidation clock

  1. *Predictions multiplicity is the multiplicity of all spot predictions matching the indexing solution on a given image, before a per-image resolution cutoff. Multiplicities for data sets merged by the Monte Carlo method (for example, Kupitz et al.65, and Suga et al.9) without per-image resolution cutoffs are best compared with this metric.
  2. †I/σ(I) calculation as described46,64.
  3. ‡For the 2F and 3F data sets, a region of 66 amino acids around the OEC was modelled as double conformers to reflect the contribution from the two main S-state species in each of the data sets with contributions of 30% and 70% for S2 and S3 in the 2F and 40% and 60% for S3 and S0, respectively, in the 3F data sets.
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