Table 1.
Summary of the diffraction data collection and refinement statistics for cce_05671
| X-ray source | X29 |
|---|---|
| Detector | ADSC Q315 CCD |
| X-ray wavelength (Å) | 0.9791 |
| Temperature (K) | 100 |
| Data set | SAD |
| Space group | P21 (P 1 21 1) |
| Unit-cell parameters | |
| a (Å) | 29.44 |
| b (Å) | 38.38 |
| c (Å) | 62.64 |
| α = γ | 90° |
| β | 96.70° |
| Resolution range (Å) | 30–1.84 (1.92–1.84) |
| Molecules per AU | 2 |
| Total number of reflections | 269,646 |
| Total number of unique reflections | 11,230 (625) |
| Completeness (%) | 92 (52) |
| Rmerge (%)a | 6.9 (26.1) |
| Mean I/σ(I) | 36.9 (2.6) |
| Wilson B (Å2) | 25.12 |
| Refinement | |
| R (%) | 21.6 |
| Rfree (%) | 29.4 |
| Mean B-value (Å2) | 28.14 |
| Δbonds (Å) | 0.015 |
| Δangles (°) | 1.50 |
| MolProbity Ramachandran analysis | |
| Most favored | 98% |
| Additionally allowed | 2% |
| MolProbity | |
| Clash score, all atoms | 15.1 (46th) |
| MolProbity score | 2.22 (45th) |
1
Values in parenthesis are the statistics for the highest resolution shell (1.92–1.84 Å).
a
Rmerge = ∑h∑j|Ih,j−<Ih>|/∑h∑j, where Ih,j is the intensity of the jth observation of unique reflection h.