Table 2. Data collection and refinement statistics.
| sporoAMA1c apo | sporoAMA1c-sporoRON2-D3 | |
| Data collection | ||
| Spacegroup | P21 | C2221 |
| a, b, c (Å) | 179.19, 155.52, 180.59 | 49.37, 124.18, 171.91 |
| α, β, γ (deg.) | 90, 92.31, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.9795 | 0.9795 |
| Resolution range (Å) | 79.30–2.35 (2.48–2.35) | 85.96–3.10 (3.27–3.10) |
| Measured reflections | 1391080 | 39279 |
| Unique reflections | 391285 | 9716 |
| Redundancy | 3.6 (2.4) | 4.0 (3.7) |
| Completeness (%) | 95.4 (75.8) | 97.8 (95.8) |
| I/σ(I) | 10.0 (2.1) | 8.2 (3.5) |
| Rmerge a | 0.081 (0.341) | 0.114 (0.311) |
| Refinement Statistics | ||
| Resolution (Å) | 78.04–2.35 (2.41–2.35) | 85.96–3.10 (3.18–3.10) |
| Rwork b | 0.209 (0.331) | 0.205 (0.311) |
| Rfree c | 0.244 (0.353) | 0.263 (0.378) |
| No. of atoms | ||
| Protein (A/B/C/D/ | 2927/2899/2899/2897 | 2745/229 |
| E/F/G/H/ | 2927/2889/2927/2913/ | |
| I/J/K/L) | 2865/2891/2921/2921 | |
| Solvent | 1695 | 7 |
| Glycerol | 108 | N/A |
| B-values (Å2) | ||
| Protein (A/B/C/D/E/ | 37.5/35.7/36.3/35.6/36.0/ | 49.5/58.6 |
| F/G/H/I/J/ | 38.2/38.2/38.7/46.1/48.3/ | |
| K/L) | 49.9/50.0 | |
| Solvent | 43.7 | 31.7 |
| Glycerol | 43.6 | N/A |
| r.m.s. deviation from ideality | ||
| Bond lengths (Å) | 0.013 | 0.011 |
| Bond angles (deg.) | 1.31 | 1.22 |
| Ramachandran statistics (%) | ||
| Most favoured | 96.1 | 95.9 |
| Allowed | 3.9 | 4.1 |
| Disallowed | 0.0 | 0.0 |
Values in parentheses are for the highest resolution shell.
a
Rmerge = ∑hkl ∑i |Ihkl,i - [Ihkl]|/∑hkl ∑i Ihkl,i, where [Ihkl] is the is the average of symmetry related observations of a unique reflection.
b
Rwork = ∑|Fobs-Fcalc|/∑Fobs, where Fobs and Fcalc are the observed and the calculated structure factors, respectively.
c
Rfree is R using 5% (apo) or 10% (complex) of reflections randomly chosen and omitted from refinement.