TABLE 2.
Data collection and refinement statistics for the LD-LDI complex
The values in parentheses are referring to the outer resolution shell.
| Data collection | |
| Beamline | ESRF ID23-2 |
| Wavelength (Å) | 0.873 |
| Resolution range (Å) | 158–2.67 (2.85–2.67) |
| Space group | C2221 |
| Unit cell parameters (Å) | |
| a | 167.0 |
| b | 168.6 |
| c | 157.7 |
| No. of reflections | 294,667 (40,824) |
| No. unique reflections | 60,740 (8,784) |
| Wilson B-factor (Å2) | 24.83 |
| Completeness (%) | 99.4 (99.7) |
| Mean (I)/σ(mean(I)) | 8.0 (2.2) |
| Redundancy | 4.9 (4.4) |
| Rmergea | 0.176 (0.677) |
| Rpimb | 0.089 (0.348) |
| Complex molecules/asymmetric unit | 2 |
| Refinement | |
| Used reflections | 57,661 |
| Rcryst/Rfree (%) | 25.7/29.3 |
| Atoms | |
| Amino acid residues | 15126 |
| Calcium ions | 4 |
| Water molecules | 99 |
| RMSD from ideality | |
| Bond length (Å) | 0.006 |
| Torsion angle (°) | 0.847 |
| Ramachandran plot (%) | |
| Allowed | 99.69 |
| Disallowed | 0.31 |
| MolProbity scorec | 1.46 |
a Rmerge = ΣhklΣi|Ii(hkl) − <I(hkl)>|/ΣhklΣiIi(hkl), where Ii(hkl) is the intensity of the ith observation of reflection hkl, and <I(hkl)> is the average over all observations of reflection hkl.
b Rpim is the multiplicity weighted Rmerge (54).
c MolProbity score is a log-weighted combination of clash score, percentage residues in nonfavored Ramachandran regions and percentage bad side chain rotamers, giving one number that reflects the crystallographic resolution at which those values would be expected (23).