Table 1. Data Collection and Structural Refinement Statistics for MagKatG2 at Different pH Values.
| pH 3 | pH 5.5 | pH 7 | |
|---|---|---|---|
| Data Collection | |||
| space group | P212121 | P212121 | P212121 |
| unit cell parameters [a, b, c (Å)] | 103.2, 109.9, 132.1 | 103.8, 109.7, 134.1 | 103.2, 109.4, 133.4 |
| resolution (Å) | 30–1.4 (1.44–1.40) | 30–1.4 (1.44–1.40) | 30–1.7 (1.74–1.70) |
| no. of unique reflections | 293409 (21354) | 284103 (21506) | 161673 (11750) |
| completeness (%) | 99.9 (98.9) | 94.9 (97.8) | 97.5 (96.6) |
| Rsym (%) | 6.4 (52.7) | 7.2 (37.7) | 6.6 (51.9) |
| Rmeas (%) | 7.0 (57.7) | 8.2 (44.0) | 7.5 (58.3) |
| ⟨I/σI⟩ | 16.2 (3.4) | 10.6 (2.8) | 14.6 (2.7) |
| redundancy | 6.6 (6.0) | 3.9 (3.6) | 4.6 (4.7) |
| Model Refinement | |||
| resolution (Å) | 20–1.4 (1.44–1.40) | 20–1.4 (1.44–1.40) | 20–1.7 (1.74–1.70) |
| no. of reflections | 278676 (20157) | 269831 (20318) | 153550 (11090) |
| no. of free reflections | 13911 (1092) | 14260 (1087) | 8122 (581) |
| Rcryst (%) | 13.8 (19.8) | 15.1 (20.8) | 15.6 (21.0) |
| Rfree (%) | 16.1 (22.9) | 17.6 (25.5) | 18.6 (24.6) |
| no. of residues | 1469 | 1469 | 1470 |
| no. of waters | 1749 | 1799 | 1701 |
| no. of ligands | 2 | 2 | 2 |
| average B factor (Å2) | |||
| protein | 15.6 | 13.9 | 19.9 |
| ligands | 10.4 | 9.4 | 14.5 |
| water | 26.7 | 22.9 | 28.5 |
| all atoms | 17.1 | 15.1 | 21.0 |
| root-mean-square deviation | |||
| bond lengths (Å) | 2.8 × 10–2 | 2.7 × 10–2 | 1.1 × 10–2 |
| bond angles (deg) | 2.50 | 2.35 | 1.44 |