Table 1.
Data collection, crystallographic refinement, and model statistics
| Inflection | Peak | Remote | Cir–colicin complex | |
|---|---|---|---|---|
| Protein | Cir | Cir | Cir | Complex |
| Cell parameters | ||||
| Space group | C2 | C2 | C2 | C2 |
| a (Å) | 90.61 | 90.76 | 90.86 | 132.64 |
| b (Å) | 84.35 | 84.52 | 84.65 | 130.49 |
| c (Å) | 99.47 | 99.69 | 99.88 | 56.27 |
| β (deg) | 109.2 | 109.2 | 109.3 | 101.2 |
| Data collection statisticsa | ||||
| Beamline | APS-22ID | APS-22ID | APS-22ID | APS-22ID |
| Wavelength (Å) | 0.97940 | 0.97924 | 0.97240 | 1.0000 |
| Resolution range (Å) | 30–2.65 | 30–2.85 | 30–3.0 | 30–2.5 |
| Total reflections | 149 402 | 117 928 | 103 336 | 131 426 |
| Unique reflections | 40 440 | 32 616 | 27 940 | 32 311 |
| Completeness (%) | 99.1 (91.8) | 99.9 (100) | 99.9 (100) | 99.9 (99.9) |
| Redundancy | 3.7 (2.0) | 3.8 (3.8) | 3.7 (3.7) | 4.1 (4.0) |
| Rmerge (%)b | 0.095 (0.645) | 0.087 (0.779) | 0.086 (0.656) | 0.103 (0.570) |
| I/σI | 16.4 (1.85) | 18.2 (3.1) | 19.3 (3.3) | 15.3 (2.73) |
| MAD phases | ||||
| Phasing power (acentrics)c | 0/2.33 | 0.04/2.00 | 0.28/1.44 | |
| Phasing power overall | 2.33 | 1.92 | 1.38 | |
| FOM overall | 0.42 | |||
| Molecular replacement search models | 2HDF (Cir) | |||
| 1CII (R-domain) | ||||
| Model statistics | ||||
| Resolution (Å) | 15–2.65 | 15–2.5 | ||
| Rd | 0.2414 | 0.1910 | ||
| Rfreee | 0.2911 | 0.2493 | ||
| Refined model | ||||
| Number of residues | 584 | 701 | ||
| Number of detergent molecules | 2 | 2 | ||
| Number of water molecules | 18 | 255 | ||
| R.m.s.deviation, bonds (Å) | 0.010 | 0.010 | ||
| R.m.s.deviation, angles (deg) | 1.303 | 1.303 | ||
| Ramachandran plot (%) | ||||
| Most favored regions | 84.7 | 89.0 | ||
| Additionally allowed | 12.1 | 9.7 | ||
| Generously allowed | 2.8 | 0.7 | ||
| Disallowed regions | 0.4 | 0.7 | ||
| Average B-factor (Å2) | 59.0 | 44.9 | ||
| Range of B-factors (Å2) | 22.9–136.9 | 12.7–105.3 | ||
| Values in parentheses are for the highest-resolution shell (Å): 2.74–2.65 for inflection, 2.95–2.85 for peak, 3.10–3.00 for remote, and 2.59–2.50 for complex. | ||||
| Rmerge=∑∑I(h)j −〈I(h)〉/∑I(h), where I(h)j is the jth measurement of diffraction intensity of reflection h and 〈I(h)〉 is the average intensity of reflection h for all j measurements. | ||||
| Phasing power=∣FH(calc)∣/lack-of-closure; values are given for isomorphous and anomalous data. | ||||
| R=∑(∣Fo∣−∣Fc∣)/∑∣Fo∣. | ||||
| Rfree is calculated using a test set of 5% of the reflections excluded from refinement. | ||||