Table 1.
X-ray data collection and refinement statistics of CMMase crystals
| Wild-type |
D201N, CMM | |||
|---|---|---|---|---|
| Ligand-free | Maltose | Panose | ||
| Data collection | ||||
| Beamline | SPring-8 | KEK-PF | KEK-PF | KEK-PF |
| BL26B1 | BL1A | BL17A | NW12A | |
| Wavelength (Å) | 1.0000 | 1.0000 | 0.9800 | 1.0000 |
| Space group | P21 | C2221 | P21 | P41212 |
| Unit cell (Å) | a = 48.3 | a = 47.0 | a = 48.3 | a = b = 72.7 |
| b = 179.8 | b = 115.7 | b = 180.2 | c = 209.2 | |
| c = 63.4 | c = 182.2 | c = 62.9 | ||
| β (°) = 113.6 | β (°) = 111.6 | |||
| Resolution (Å)a | 50.0–2.40 (2.44–2.40) | 50.0–2.10 (2.14–2.10) | 50.0–1.94 (1.97–1.94) | 50.0–1.60 (1.63–1.60) |
| Total reflections | 114,848 | 106,382 | 243,620 | 1,000,344 |
| Unique reflectionsa | 35,608 | 26,693 | 72,961 | 73,605 |
| Completeness (%)a | 92.2 (92.1) | 88.6 (96.7) | 99.5 (93.0) | 98.2 (98.5) |
| Redundancya | 3.2 (3.1) | 4.0 (4.6) | 3.3 (3.0) | 13.6 (14.0) |
| Mean I/σ (I)a | 23.2 (13.1) | 11.5 (2.2) | 13.7 (2.4) | 29.5 (6.0) |
| Rmerge (%)a | 4.8 (9.6) | 14.1 (55.2) | 10.1 (35.2) | 8.0 (43.3) |
| CC1/2 (%) | (98.4) | (83.9) | (79.1) | (95.9) |
| Refinement | ||||
| Resolution (Å) | 89.9–2.40 | 91.1–2.05 | 90.1–1.94 | 68.7–1.60 |
| No. of reflections | 33,636 | 25,316 | 69,198 | 69,714 |
| Rwork/Rfree (%) | 18.8/24.8 | 25.2/32.3 | 18.8/22.3 | 16.2/19.0 |
| RMSD from ideal values | ||||
| Bond lengths (Å) | 0.015 | 0.015 | 0.020 | 0.027 |
| Bond angles (°) | 1.855 | 1.777 | 1.983 | 2.337 |
| Ramachandran plot (%) | ||||
| Favored | 96.4 | 95.2 | 96.4 | 96.8 |
| Allowed | 3.2 | 4.4 | 3.0 | 3.0 |
| Outlier | 0.3 | 0.5 | 0.6 | 0.2 |
| PDB code | 5ZXG | 6A0L | 6A0K | 6A0J |
a Values in parentheses are for the highest-resolution shell.