Table II.
Data collection and refinement statistics for the crystal structures of the native AlyA3 and AlyA3_Y274A in complex with ΔM
| AlyA3 nat | AlyA3_Y274A + ΔM | |
|---|---|---|
| Data collection | ||
| Beamline | ESRF ID29 (03122016) | SOLEIL PX2 25012020 |
| Wavelength | 0.97 Å | 0.98 Å |
| Space group | P65 | P65 |
| Unit cell | a = b = 163.29 Å; c = 166.58 Å α = β = 90°; γ = 120° |
a = b = 163.78 Å; c = 167.92 Å α = β = 90° γ = 120° |
| Resolution range a (Å) | 43.00–1.42 (1.47–1.42) | 47.38–2.16 (2.21–2.16) |
| Total data | 2,514,603 | 2,903,416 |
| Unique data | 444,259 | 137,171 |
| Completeness (%) | 99.9 (99.9) | 99.6 (99.2) |
| CC(1/2) | 99.8 (65.6) | 99.9 (64.1) |
| Mean I/σ(I) | 4.74 (1.7) | 16.3 (1.9) |
| b R sym; cRpim(%) | 10.5 (84.0); 4.2 (18.3) | 29.5 (389); 5.4 (35.6) |
| Redundancy | 5.66 | 21.16 |
| Refinement statistics | ||
| Resolution range | 141.50–1.42 (1.46–1.42) | 47.38–2.16 (2.21–2.16) |
| Unique reflexions | 444,259 (32662) | 137,171 (7343) |
| Reflexions Rfree | 23,668 (1730) | 5319 (386) |
| R/Rfree (%) | 15.4/17.0 (21.4/23.1) | 15.4/17.8 (21.1/24.6) |
| RMSD bond lengths | 0.032 Å | 0.039 Å |
| RMSD bond angles | 2.80° | 3.02° |
| Overall B factor (Å2) | 21.88 | 29.16 |
| B factor: Molecule A (Å2) | 10.39 | 21.74 |
| B factor: Molecule B (Å2) | 10.32 | 21.31 |
| B factor: Solvant (Å2) | 25.00 | 22.67 |
| B factor: Ligands (Å2) | - | 31.56 |
aValues in parentheses concern the high-resolution shell.
b R sym = Σ | I−Iav | / Σ| I |, where the summation is over all symmetry-equivalent reflections.
c R pim = corresponds to the multiplicity weighted Rsym.