Table 1. Data collection and refinement statistics.
| fMKA EndA | fMKA EndA | |
|---|---|---|
| Os-derivative | ||
| Data collection | ||
| Space group | I222 | I222 |
| Cell dimensions | ||
| a, b, c (Å) | 77.674, 93.059, 126.109 | 77.528, 93.495, 126.206 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 50 to 1.53 (1.56–1.53) | 50 to 1.89 (1.92–1.89) |
| R merge a | 4.7 (23.9) | 5.7(17.7) |
| I / σI | 52.0 (8.7) | 108.3 (31.3) |
| Completeness (%) | 100(100) | 100(100) |
| Redundancy | 9.1 (9.0) | 29.4 (29.4) |
| Refinement | ||
| Resolution (Å) | 38.85 to 1.53 | |
| No. reflections | 69,045 | |
| R work b/ Rfreec | 15.8/19.6 | |
| No. atoms | 3,101 | |
| Protein | 2,799 | |
| Water | 292 | |
| No. PO42- | 2 | |
| Avg. B-factors (Å2) | 17.9 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | |
| Bond angles (°) | 1.051 | |
| Ramachandran plot (%) | ||
| Most favored | 95.9 | |
| Additional allowed | 3.8 | |
| Generously allowed | 0.3 | |
| Disallowed | 0.0 | |
The value in the parentheses is for the highest resolution shell.
a R merge = ΣΣj|<I(h)> – I(h)j|/ΣΣj|<I(h)>|, where <I(h)> is the mean intensity of symmetry-equivalent reflections.
b R work = Σ (IIFp(obs) – Fp(calc)II)/ΣIFp(obs)I.
c R free = R factor for a selected subset (10%) of reflections that was not included in earlier refinement calculations.