Table 2. Data-processing and refinement statistics for FabXol11, FabXol12, FabXol2 and FabXol3.
Values in parentheses are for the outer shell.
| FabXol11 | FabXol12 | FabXol2 | FabXol3 | |
|---|---|---|---|---|
| Data processing | ||||
| Space group | C2221 | P212121 | P212121 | P212121 |
| a, b, c (Å) | 94.46, 116.84, 181.16 | 80.11, 162.04, 164.43 | 44.03, 96.61, 103.51 | 43.72, 96.25, 103.30 |
| Resolution (Å) | 47.23–1.80 (1.83–1.80) | 82.21–2.50 (2.55–2.50) | 28.08–2.05 (2.11–2.05) | 33.37–1.45 (1.53–1.45) |
| Completeness (%) | 99.9 (99.9) | 99.9 (99.8) | 99.7 (96.3) | 99.6 (97.6) |
| Multiplicity | 10.0 (10.3) | 6.7 (6.7) | 7.5 (4.1) | 6.8 (4.4) |
| Mean I/σ(I) | 15.9 (1.7) | 8.9 (1.9) | 7.5 (1.7) | 14.8 (2.7) |
| CC1/2 | 0.999 (0.596) | 0.984 (0.562) | 0.990 (0.608) | 0.997 (0.832) |
| R p.i.m. | 0.031 (0.513) | 0.105 (0.602) | 0.075 (0.466) | 0.031 (0.250) |
| R merge | 0.093 (1.572) | 0.254 (1.464) | 0.197 (0.889) | 0.079 (0.475) |
| Wilson B factor (Å2) | 26.8 | 13.2 | 17.4 | 11.2 |
| Refinement | ||||
| R work/R free † (%) | 16.76/19.22 | 21.23/23.88 | 17.35/22.14 | 16.60/18.36 |
| No. of reflections | 92661 | 74660 | 28385 | 77571 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.011 | 0.002 | 0.008 | 0.016 |
| Bond angles (°) | 1.148 | 0.529 | 0.954 | 1.482 |
| Coordinate error (Å) | 0.21 | 0.34 | 0.23 | 0.14 |
| No. of atoms | ||||
| Protein | 6568 | 12844 | 3273 | 3319 |
| Solvent | 498 | 299 | 304 | 341 |
| Other | 102‡ | 128§ | 6¶ | 51†† |
| Average B factor (Å2) | ||||
| Protein | 32.47 | 36.23 | 23.11 | 19.36 |
| Solvent | 38.84 | 30.32 | 30.69 | 31.24 |
| Other | 56.02‡ | 61.11§ | 45.81¶ | 34.92†† |
| Ramachandran plot | ||||
| Favored (%) | 97.62 | 97.12 | 97.70 | 98.22 |
| Allowed (%) | 2.38 | 2.88 | 2.30 | 1.78 |
†
The R free set comprises 5% of the reflections.
‡
Ethylene glycol and sulfate.
§
Glycerol, polyethylene glycol and sulfate.
¶
Glycerol.
††
Ethylene glycol and polyethylene glycol.