Table 1. Data-collection, refinement and model details.
Condition 1 | Condition 2 | |
---|---|---|
Data collection | ||
Space group | P21 | P3121 |
Resolution range () | 39.21.7 (1.761.70) | 45.71.9 (1.931.90) |
No. of unique reflections | 20138 | 20089 |
Average multiplicity | 3.5 (2.7) | 8.8 (4.2) |
Completeness (%) | 95.8 (77.7) | 99.3 (99.5) |
Mean I/(I) | 4.6 (1.2) | 22.5 (0.9) |
R merge † | 0.137 (0.51) | 0.094 (0.894) |
Refinement | ||
Resolution limits () | 39.21.7 | 45.71.9 |
No. of reflections | 20126 | 20089 |
R work | 0.226 | 0.195 |
R free | 0.251 | 0.222 |
No. of non-H atoms | ||
Protein | 1644 | 1644 |
Malonic acid | 1 | |
Water | 241 | 111 |
Average B (2) | ||
Wilson | 16 | 31 |
All atoms | 22 | 35 |
Solvent | 29 | 41 |
R.m.s. deviations from ideal values‡ | ||
Bond lengths () | 0.01 | 0.01 |
Bond angles () | 1.11 | 1.08 |
Ramachandran plot§ | ||
Favored (%) | 97.6 | 97.1 |
Allowed (%) | 2.4 | 2.9 |
Disallowed (%) | 0 | 0 |
Rotamer outliers (%) | 0.6 | 0 |
Clashscore | 5.3 | 8.1 |