Table 3. Data-collection and refinement statistics for XI.
Values in parentheses are for the outer resolution shell.
| XI-1-pro | XI-1-gol | XI-2-pro | XI-2-peg | |
|---|---|---|---|---|
| Cryoprotectant | 2.0M proline | 20% glycerol | 3.0M proline | 20% PEG 200 |
| Space group | I222 | I222 | I222 | I222 |
| Unit-cell parameters () | a = 92.5, b = 98.0, c = 102.4 | a = 92.5, b = 98.2, c = 101.8 | a = 92.8, b = 98.1, c = 102.7 | a = 93.0, b = 97.8, c = 102.9 |
| Wavelength () | 1.54 | 1.54 | 1.54 | 1.54 |
| Resolution () | 19.51.50 (1.581.50) | 19.51.50 (1.581.50) | 19.71.50 (1.581.50) | 19.71.50 (1.581.50) |
| No. of observations | 470488 | 490567 | 463654 | 487593 |
| Unique reflections | 72416 | 72675 | 73511 | 73858 |
| R merge(I) | 0.037 (0.183) | 0.071 (0.552) | 0.037 (0.174) | 0.046 (0.160) |
| R meas(I) | 0.040 (0.203) | 0.077 (0.608) | 0.040 (0.194) | 0.500 (0.178) |
| R p.i.m.(I) | 0.015 (0.085) | 0.029 (0.249) | 0.016 (0.082) | 0.019 (0.076) |
| Mean I/(I) | 30.1 (8.5) | 20.6 (3.1) | 31.3 (8.7) | 27.5 (9.2) |
| Completeness (%) | 97.8 (89.5) | 98.5 (93.1) | 98.8 (92.2) | 99.0 (94.2) |
| Multiplicity | 6.5 (5.2) | 6.8 (5.4) | 6.3 (4.9) | 6.6 (4.8) |
| Mosaicity () | 0.19 | 0.25 | 0.13 | 0.12 |
| No. of protein atoms | 3052 | 3086 | ||
| No. of water molecules | 324 | 292 | ||
| No. of proline molecules | 1 | 0 | ||
| R cryst | 0.164 | 0.172 | ||
| R free † | 0.179 | 0.187 | ||
| R.m.s. deviations‡ | ||||
| Bond lengths () | 0.006 | 0.006 | ||
| Bond angles () | 1.107 | 1.066 | ||
| Ramachandran plot§, residues in | ||||
| Favored regions | 372 | 373 | ||
| Allowed regions | 10 | 12 | ||
| Outliers | 1 | 1 | ||
| Average B factor (2) | ||||
| Protein | 11 | 10 | ||
| Water | 21 | 17 | ||
| Proline | 20 | |||
| PDB code | 4e3v | |||