Table 1.
Data collection and model refinement statistics
| tACE-G13 (2.9Å) | tACE-G13 (2.0Å) | tACE-G1234 | |
|---|---|---|---|
| Crystal data | |||
| Space group | P212121 | P212121 | P212121 |
| Unit cell parameters (Å) | a = 59.81, b = 85.16, c = 135.58 | a = 56.63, b = 84.72, c = 134.47 | a = 56.44, b = 85.15, c = 133.42 |
| Molecules in asymmetric unit | 1 | 1 | 1 |
| Diffraction data used in refinement* | |||
| Resolution limits (Å) | 50.0 - 2.90 (3.0-2.9) | 50.0 - 2.0 (2.07-2.00) | 50.0 - 2.8 (2.9-2.8) |
| No. of observations | 60751 | 515005 | 541512 |
| Redundancy | 4.0 | 12.4 | 39.0 |
| Completeness (%) | 89.9 (71.6) | 96.2 (86.4) | 83.6 (80.4) |
| Rsym (%)‡ | 20.0 (41.3) | 6.1 (21.4) | 11.4 (33.7) |
| Average I/σ(I) | 5.88 (1.86) | 26.8 (6.7) | 7.7 (2.8) |
| Refinement and model statistics | |||
| No. reflections used in refinement | 14338 | 40225 | 13572 |
| Rcryst§ [% reflections used] | 21.62 [95.95] | 18.04 [97.0] | 20.06 [91.6] |
| Rfree∥ [% reflections used] | 24.29 [4.05] | 22.01 [3.0] | 23.69 [8.4] |
| Mean B factor (Å2): | |||
| protein | 20.0 | 19.0 | 20.0 |
| carbohydrate | 46.0 | 50.4 | 58.6 |
| water (no. molecules) | 14.8 (74) | 25.0 (362) | 15.3 (34) |
| Root mean square deviations: | |||
| bond lengths (Å) | 0.009 | 0.009 | 0.010 |
| bond angles (°) | 1.57 | 1.12 | 1.46 |
| Ramachandran plot % residues in: | |||
| most favoured regions | 88.5 | 94.8 | 91.6 |
| additional allowed regions | 10.5 | 5.0 | 8.2 |
| generously allowed regions | 1.0 | 0.2 | 0.2 |
| disallowed regions | 0.0 | 0.0 | 0.0 |
*
Values in parentheses are for the last resolution shell.
‡
Rsym = ΣhΣi|Ii(h) -〈I(h)〉|/ ΣhΣiIi(h), where Ii(h) and 〈I(h)〉 are the ith and the mean measurements of the intensity of reflection h, respectively.
§
Rcryst = Σh|Fo - Fc|/ Σh Fo, where Fo and Fc are the observed and calculated structure-factor amplitudes of reflection h, respectively.
∥
Rfree is equal to Rcryst for a randomly selected 3% (g13) or 8.4% (g1234) of reflections not used in the refinement