Table 2. Structure refinement and validation statistics.
Values are listed for the models refined at the starting and the optimal resolution in square brackets []. ΔR is the difference between R values relating to the model refined at the optimal and the starting resolution (both calculated at the starting resolution). SIM is a simulated data set generated by MLFSOM (Holton et al., 2014 ▸).
| Data set | SIM | TL | CDO† | EP | POLI | BO‡ |
|---|---|---|---|---|---|---|
| Resolution range (Å) | 38.64–1.72 [38.64–1.30] | 79.98–1.80 [79.98–1.50] | 41.96–2.00 [41.96–1.50] | 49.64–1.44 [49.64–1.20] | 47.32–2.30 [47.32–2.00] | 47.35–2.59 〈47.35–2.50〉‡ |
| Optical resolution (Å) | 1.41 [1.25] | 1.52 [1.42] | 1.50 [1.30] | 1.30 [1.15] | 2.16 [2.08] | 2.01 〈1.99〉‡ |
| R work | 0.0605 [0.1047] | 0.1580 [0.1742] | 0.1560 (σ = 0.0010) [0.2070 (σ = 0.0010)] | 0.2017 [0.2241] | 0.2236 [0.2412] | 0.1754 〈0.1881〉‡ |
| ΔR work | −0.0011 | 0.0028 | 0.0048 | 0.0026 | −0.0003 | 0.0002 |
| R free | 0.0711 [0.1112] | 0.1954 [0.2037] | 0.2060 (σ = 0.0080) [0.2380 (σ = 0.0070)] | 0.2566 [0.2656] | 0.2972 [0.3152] | 0.2408 〈0.2498〉‡ |
| ΔR free | −0.0042 | −0.0023 | −0.0090 | −0.0051 | −0.0016 | 0.0003 |
| CCwork | 0.9822 [0.9826] | 0.9615 [0.9630] | 0.9590 (σ = 0.0020) [0.9650 (σ = 0.0010)] | 0.9436 [0.9306] | 0.9199 [0.9387] | 0.9450 〈0.9471〉‡ |
| CCfree | 0.9915 [0.9920] | 0.9467 [0.9498] | 0.9400 (σ = 0.0200) [0.9500 (σ = 0.0100)] | 0.9177 [0.9069] | 0.8678 [0.8690] | 0.9151 〈0.9168〉‡ |
| Average ADP (Å2) | 13.67 [13.59] | 22.55 [23.43] | 14.47 [19.17] | 13.10 [12.76] | 70.09 [68.17] | 45.10 〈46.87〉‡ |
| RMSD bond lengths (Å) | 0.012 [0.013] | 0.012 [0.012] | 0.011 [0.013] | 0.017 [0.014] | 0.012 [0.013] | 0.008 〈0.008〉‡ |
| RMSD bond angles (°) | 1.915 [1.942] | 1.649 [1.707] | 1.739 [1.853] | 1.846 [1.797] | 1.829 [2.005] | 1.326 〈1.654〉‡ |
| No. of non-hydrogen atoms | 1217 | 2816 | 1836 | 2459 | 2286 | 9511 |
| Ramachandran: favoured (%) | 91.3 [92.1] | 93.6 [96.6] | 97.3 [97.3] | 97.4 [97.0] | 93.1 [94.2] | 90.8 〈90.7〉‡ |
| Ramachandran: outliers (%) | 0.0 [0.0] | 1.0 [1.0] | 0.0 [0.0] | 0.0 [0.3] | 1.5 [1.5] | 1.4 〈1.4〉‡ |
†
In the case of complete cross-validation (data set CDO), R values and CC values averaged over all 20 free reflection sets and the associated standard deviation σ are listed. The remaining statistics relate to the refinements with free reflection set 0.
‡
For the BO data set, values for a resolution shell beyond the optimal cutoff are listed in angled brackets 〈〉.