Table 1.
Diffraction data collection and structural refinement statistics.
| (Type I) C25K23-APC | (Type II) h1573-APC | |
|---|---|---|
| Data collection | ||
| Beamline | SSRF BL17U | SSRF BL17U |
| Wavelength | 1.000 Å | 1.000 Å |
| Space group | C2 | P43212 |
| Cell dimensions | ||
| a, b, c (Å) | 112.257, 94.881, 114.298 | 124.339, 124.339, 666.156 |
| α, β, γ (°) | 90, 105.51, 90 | 90, 90, 90 |
| Resolution (Å) | 50.0−2.20 (2.26−2.20) | 50.0−3.70 (3.79−3.70) |
| aRmerge (%) | 9.6 (98.9) | 27.6 (0.00) |
| bRpim (%) | 5.6 (53.1) | 14.9 (65.6) |
| cCC1/2 of the highest-resolution shell | 0.825 | 0.602 |
| I/σI | 13.7 (2.3) | 6.0 (1.5) |
| Completeness (%) | 96.9 (97.1) | 99.6 (99.8) |
| Redundancy | 3.1 | 5.5 |
| Refinement | ||
| Resolution (Å) | 28.7−2.20 | 33.4−3.7 |
| No. of reflections | 50,696 | 56,425 |
| dRwork/Rfree (%) | 20.1/24.1 | 28.0/30.2 |
| No. of atoms | ||
| Protein | 5725 | 5636 |
| Water | 191 | |
| B-factors (Å2) | ||
| Protein | 59.2 | 95.5 |
| Water | 56.6 | |
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.008 | 0.004 |
| Bond angles (°) | 1.199 | 1.130 |
| Ramachandran plot (%) | ||
| Most favored | 86.7 | 80.3 |
| Additionally allowed | 12.1 | 17.3 |
| Generously allowed | 1.1 | 1.1 |
| Disallowed | 0.2 | 1.3 |
aRmerge = ∑hkl∑j | Ij(hkl) − 〈I(hkl)〉|/∑hkl∑jIj(hkl), where I is the intensity of reflection and h, k, and l are the indices of the reflections.
bRpim = ∑hkl[1/(N−1)]1/2∑j | Ij(hkl) − 〈I(hkl)〉|/∑hkl∑jIj(hkl), where N is the redundancy of the dataset.
cCC1/2 is the correlation coefficient of the half-datasets.
dRwork and Rfree are defined by R = Σhkl | |Fobs | − |Fcalc | |/Σhkl | Fobs | , where Fobs and Fcalc is the observed and the calculated structure factor, respectively. Rfree is the cross-validation R factor for the test set of reflections (5% of the total) omitted in model refinement.