TABLE 2.
Data collection and refinement statistics for AtuE
| Parametera | Value(s) for AtuEb |
|---|---|
| Data processing statistics | |
| Beamline | EMBL Hamburg (DESY) X13 |
| Wavelength (Å) | 0.8123 |
| Space group | C2 |
| Unit cell dimensions | |
| a, b, c (Å) | 108.4, 134.0, 83.3 |
| β (°) | 139.5 |
| No. of molecules | 3 |
| Resolution range (Å) | 20.0–2.13 (2.25–2.13) |
| No. of reflections | 92,282 (13,394) |
| No. of unique reflections | 42,012 (6,310) |
| Completeness (%) | 95.8 (90.6) |
| Rmeas | 11.4 (98.1) |
| CC1/2 | 99.6 (39.0) |
| Wilson B factor (Å2) | 43.1 |
| Refinement statistics | |
| No. of reflections (working/test) | 39,014/2,045 |
| Rcryst/Rfree (%) | 19.8/25.7 |
| No. of: | |
| Protein atoms | 11,505 |
| Water molecules | 435 |
| Iodide ions | 14 |
| RMSD from ideal geometry | |
| Bond lengths (Å) | 0.015 |
| Bond angles (°) | 1.52 |
| Ramachandran plot (%) | |
| Residues in most favorable regions | 94.9 |
| Residues in additionally allowed regions | 4.7 |
| Avg B factors (Å2) | |
| Main chain | 34.4c |
| Side chain | 41.8d |
| Water molecules | 34.8 |
| Iodide | 56.0 |
a
I, intensity of a reflection; RMSD, root mean square deviation; Rmeas, redundancy-independent R factor as calculated by XDS (20); CC1/2, percentage of correlation between intensities from random half-data sets; Rcryst, the agreement between the observed and predicted structure factors.
b
Values for the outermost resolution shell are shown in parentheses.
c
The values for subunits A, B, and C are 32.0, 38.2, and 49.5 Å2, respectively.
d
The values for subunits A, B, and C are 34.0, 40.1, and 51.5 Å2, respectively.