Table 4.
Data collection and refinement statistics.
| RebC-10x K252c soak (K252c and native structures) | RebC-10X CPA soak (7-carboxy-K252c structure) | |
|---|---|---|
| Data Collection | ||
| Wavelength (Å) | 0.97910 | 0.97918 |
| Space Group | P21 | P21 |
| Cell Dimensions | ||
| a, b, c (Å); β (°) | 64.3, 78.6, 125.7; 99.9° | 63.2, 77.7, 123.1; 98.8° |
| Resolution (Å)1 | 50 – 2.33 (2.42 – 2.33) | 50 – 2.76 (2.86 – 2.76) |
| Rsym (%)1 | 8.2 (52.0) | 5.4 (48.9) |
| <I> / σ(<I>)1 | 19.7 (3.6) | 19.6 (2.2) |
| Completeness (%)1 | 99.4 (98.5) | 94.9 (97.4) |
| Redundancy1 | 5.2 (4.9) | 3.5 (3.5) |
| Total reflections | 256,655 | 101,523 |
| Refinement | ||
| Resolution (Å) | 41.4 – 2.33 | 50 – 2.76 |
| Reflections | 51,610 | 28,820 |
| Rwork / Rfree2 | 0.214 / 0.261 | 0.206 / 0.255 |
| No. of non-hydrogen atoms | ||
| Protein | 7,872 | 7,812 |
| FAD / Indolocarbazole | 106 / 24 | − / 54 |
| Water | 304 | 62 |
| Average B-factors (Å2) | ||
| Protein | 38.1 | 61.7 |
| FAD / Indolocarbazole | 40.2 / 31.1 | − / 69.8 |
| Water | 35.3 | 52.3 |
| Rms deviations | ||
| Bond lengths (Å) | 0.006 | 0.009 |
| Bond angles (°) | 1.0 | 1.6 |
| Ramachandran statistics | ||
| Most favored region (%) | 88.5 | 85.7 |
| Additionally allowed (%) | 10.9 | 14.0 |
| Generously allowed (%) | 0.5 | 0 |
| Disallowed (no. of residues) | 1 | 2 |
1
Highest resolution shell is shown in parentheses.
2
R-factor = Σ(|Fobs|-k|Fcalc|)/Σ |Fobs| and R-free is the R value for a test set of reflections consisting of 5% of the diffraction data not used in refinement. The same test set of reflections used in the refinement of the RebC structures was used here.