TABLE 1.
Data statistics and refinement details
| 03449 |
|||
|---|---|---|---|
| Native | Selenomethionine | Ligand | |
| Data statisticsa | |||
| Beamline | IO2 | IO2 | IO4-1 |
| Date | 18/12/10 | 27/02/11 | 16/10/11 |
| Wavelength (Å) | 0.9795 | 0.9795 | 0.9173 |
| Resolution (Å) | 65.52-2.65 | 67.05-3.00 | 2.14 |
| (2.79-2.65) | (3.16-3.00) | (2.26-2.14) | |
| Space group | P212121 | P212121 | P212121 |
| Unit cell parameters | |||
| a (Å) | 75.39 | 76.13 | 72.04 |
| b (Å) | 131.68 | 132.75 | 130.29 |
| c (Å) | 199.40 | 201.14 | 190.17 |
| α, β, γ (°) | 90.0,90.0,90.0 | 90.0,90.0,90.0 | 90.0,90.0,90.0 |
| Unit cell volume (Å3) | 2,093,534 | 2,032,772 | 1,784,954 |
| Solvent content (%) | 56 | 54 | 48 |
| No. of measured reflections | 219,395 | 1,240,973 | 272,938 |
| No. of independent reflections | 56,839 | 41,710 | 93,249 |
| Completeness (%) | 97.5 (94.5) | 100.0 (100.0) | 94.4 (91.5) |
| Redundancy | 3.9 (3.8) | 29.8 (29.9) | 2.9 (2.7) |
| Rmerge (%) | 12.6 (49.7) | 19.8 (57.3) | 9.6 (42.5) |
| 〈I〉/〈σ(I)〉 | 8.5 (2.4) | 20.2 (8) | 9.3 (2.5) |
| Anomalous completeness (%) | NA | 100.0 (100.0) | NA |
| Anomalous redundancy | NA | 15.5 (15.4) | NA |
| Refinement statisticsa | |||
| Rwork (%) | 20.34 | NAb | 17.40 |
| Rfreec (%) | 26.59 | NA | 21.91 |
| No. of non-H atoms | |||
| No. of protein, atoms | 12888 | NA | 12695 |
| No. of water molecules | 23 | NA | 602 |
| No. of other solvent atoms | 2 | NA | 13 |
| No. of ligand atoms | N/A | NA | 13 |
| Root mean square deviation from ideal values | |||
| Bond length (Å) | 0.09 | NA | 0.10 |
| Angle distance (Å) | 1.35 | NA | 1.62 |
| Average B factor (Å2) | |||
| Protein | 31.5 | NA | 26.9 |
| Ligand | NA | NA | 36.9 |
| Solvent water | 22.5 | NA | 24.8 |
| Solute ions (sodium) | 26.5 | NA | 37.3 |
| Ramachandran plot,d residues in allowed and most favored regions (%) | 99.63 | NA | 99.81 |
| Protein Data Bank codes | 4C90 | 4C91 | |
a Values in parentheses are for the highest resolution shell.
b N/A not applicable.
c 5% of the randomly selected reflections excluded from refinement.
d Calculated using MOLPROBITY.