TABLE 3.
Data collection and refinement statistics for NHR546–588/CP32M complex
| Crystal form 1 | Crystal form 2 | |
|---|---|---|
| Data collection | ||
| Space group | P321 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 45.09, 45.09, 73.03 | 50.51, 45.50, 55.51 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 107.65, 90.0 |
| X-ray source | PSI-SLS Beamline PX III | PSI-SLS Beamline PX III |
| Wavelength (Å) | 0.9787 | 1.0000 |
| Data range (Å) | 39.05-2.03 | 42.61-2.02 |
| Rsyma (last shell) | 0.079 (0.63) | 0.084 (0.75) |
| I/σI | 16.42 (2.89) | 7.8 (1.2) |
| Completeness (%) (last shell) | 99.8 (98.8) | 90.8 (63.3) |
| Redundancy (last shell) | 5.77 (5.61) | 1.97 (1.24) |
| Refinement | ||
| Resolution range (Å) | 39.05-2.03 | 42.61-2.02 |
| Reflections, cutoff, cross-validation | 5846, F > 1.99, 529 | 14944, F > 1.45, 748 |
| Rworkb/Rfreec (last shell) | 0.1969/0.2590 | 0.2216/0.2741 |
| Non-hydrogen protein atoms | 708 | 2181 |
| Protein | 686 | 2113 |
| Water | 22 | 68 |
| B-factors average | 42.17 | 41.19 |
| Protein (Å2) | 42.25 | 41.16 |
| Water (Å2) | 37.04 | 38.77 |
| r.m.s.d.d | ||
| Bond lengths (Å) | 0.014 | 0.002 |
| Bond angles (°) | 1.359 | 0.545 |
| Validation | ||
| MolProbity score | 1.82, rating 86th percentile among structures of comparable resolution | 1.64, rating 93rd percentile among structures of comparable resolution. |
| % Residues in favored regions, allowed regions, outliers in Ramachandran plot | 100.0, 0, 0 | 100.0, 0, 0 |
a Rsym = ΣhklΣj|Ihkl,j − Ihkl|/ΣhklΣjIhkl,j, where Ihkl is the average of symmetry-related observations of a unique reflection.
b Rwork = Σhkl‖Fobs(hkl)|−|Fcalc(hkl)‖/Σhkl|Fobs(hkl)|.
c Rfree = the cross-validation R-factor for 5% of reflections against which the model was not refined.
d Root mean square deviation.