Table 1. Data collection and refinement statistics.
| apo CPS1 | Ligand-bound CPS1 | |
|---|---|---|
| Data collection | ||
| Space group | P21 | P1 |
| Cell dimensions | ||
| a, b, c (Å) | 99.3, 133.5, 142.9 | 78.9, 98.6, 214.9 |
| α, β, γ (º) | 90.0, 102.5, 90.0 | 90.7, 98.7, 90.1 |
| Matthews Coefficient | 2.81 | 2.51 |
| Resolution (Å) | 44.5-2.40 (2.53-2.40)* | 40.0-2.60 (2.74-2.60)* |
| Total Reflections | 475,967 (59,848)* | 329,157 (40,514)* |
| Unique Reflections | 136,595 (17,237)* | 178,654 (24,542)* |
| Rsym (%) | 11.4 (34.2)* | 8.1 (32.1)* |
| I/σI | 4.8 (2.0)* | 7.9 (2.1)* |
| Completeness (%) | 96.3 (83.4)* | 90.7 (84.9)* |
| Redundancy | 3.5 (3.5)* | 1.8 (1.7)* |
| CC1/2 (%)66 | 98.5 (87.4)* | 98.5(51.6)* |
| Refinement | ||
| Resolution (Å) | 43.95-2.40 | 40.00-2.60 |
| No. reflections | 129,708 | 169,655 |
| Rwork/Rfree (%) | 16.5/19.6 | 19.5/22.9 |
| No. atoms or molecules: | ||
| Protein (monomers) | 2 | 4 |
| Protein (atoms) | 21,001 | 44,040 |
| Ligands (molecules or ions) | ||
| ADP | 0 | 8 |
| NAG | 0 | 4 |
| Phosphate | 0 | 4 |
| Ni/Mg/K/Cl | 2/0/0/0 | 4/12/18/3 |
| Water | 819 | 640 |
| Average B-factors | ||
| Protein atoms | 40.5 | 46.1 |
| Ligands | ||
| ADP | – | 26.2 |
| NAG | – | 21.5 |
| Phosphate | – | 21.9 |
| Ni/Mg/K/Cl | 34.5/–/–/– | 50.4/23.3/41.5/33.7 |
| Water | 35.5 | 23.4 |
| Ramachandran plot62 | ||
| Favored (%) | 96.6 | 96.9 |
| Outliers (%) | 0.41 | 0.18 |
| R. m. s. deviations | ||
| Bond lengths (Å) | 0.009 | 0.011 |
| Bond angles (º) | 1.29 | 1.40 |
*Values in parenthesis correspond to the highest resolution shell.