Table 2.
Crystallographic data collection and refinement statistics for the three mutant CHSs
The highest-resolution shell values are given in parentheses.
| SmCHS S340C | AtCHS C347S | AtCHS M7 | |
|---|---|---|---|
| PDB ID | 6DXC | 6DXD | 6DXE |
| Data collection | |||
| Total reflections | 185,024 (12,834) | 368,273 (17,370) | 293,345 (28,831) |
| Unique reflections | 105,252 (8805) | 201,521 (14,085) | 102,276 (7995) |
| Multiplicity | 1.8 (1.5) | 1.8 (1.2) | 2.9 (2.8) |
| Completeness (%) | 95.55 (80.52) | 93.32 (65.39) | 91.60 (76.72) |
| Mean I/σ(I) | 9.66 (3.06) | 8.04 (1.51) | 11.10 (1.18) |
| R-merge | 0.04892 (0.1642) | 0.05533 (0.3447) | 0.04526 (0.5779) |
| CC1/2 | 0.983 (0.891) | 0.994 (0.699) | 0.999 (0.778) |
| Refinement | |||
| Resolution range (Å) | 30.48–1.54 (1.595–1.54) | 32.92–1.59 (1.647–1.59) | 60.11–1.608 (1.665–1.608) |
| Space group | P 1 21 1 | P 1 21 1 | P 1 21 1 |
| Unit cell (Å) | 55.22 66.38 103 | 54.86 138.22 108.9 | 72.8 55.9 100.21 |
| Unit cell (°) | 90 91.73 90 | 90 95.73 90 | 90 92.51 90 |
| R-work | 0.1427 (0.1925) | 0.1455 (0.2608) | 0.1721 (0.2610) |
| R-free | 0.1725 (0.2471) | 0.1688 (0.2982) | 0.2023 (0.2675) |
| Nonhydrogen protein atoms | 5800 | 12,028 | 6058 |
| Water molecules | 881 | 1825 | 859 |
| RMSD bonds (Å) | 0.01 | 0.01 | 0.01 |
| RMSD angles (°) | 1.38 | 1.39 | 1.27 |
| Ramachandran favored (%) | 97.72 | 97.92 | 97.79 |
| Ramachandran allowed (%) | 2.28 | 2.02 | 2.08 |
| Ramachandran outliers (%) | 0 | 0.07 | 0.13 |
| Average B-factor | 16.52 | 20.78 | 21.36 |