TABLE 1.
Data collection and refinement statistics for ACOT12 and ACOT12:ADP
Values in brackets describe the highest resolution shell.
| ACOT12 (PDB code 3B7K) | ACOT12 (PDB code 4MOC) | ACOT12:ADP (PDB code 4MOB) | |
|---|---|---|---|
| Wavelength (Å) | 0.93400 | 0.9537 | 0.9537 |
| Resolution range (Å) | 2.70–20 (2.70–2.80) | 2.50–31.38 (2.50–2.60) | 2.40–34.71 (2.40–2.51) |
| Space group | C2221 | P321 | I23 |
| Unit cell | 82.70, 126.05, and 185.34 Å; 90, 90, and 90° | 123.55, 123.55, and 49.75 Å, 90, 90, and 120° | 138.85 Å; 90° |
| Total reflections | 191,938 (20,062) | 116,336 (11,446) | 409,008 (46,051) |
| Unique reflections | 26,807 (2737) | 14,338 (1505) | 17,555 (2114) |
| Multiplicity | 7.2 (7.3) | 8.1 (7.6) | 23.3 (21.8) |
| Completeness (%) | 99.3 (100) | 93.5 (87.6) | 100 (100) |
| Mean I/σ(I) | 12.5 (3.4) | 14.9 (2.3) | 18.9 (2.6) |
| Wilson B-factor (Å2) | 69.80 | 42.25 | 43.61 |
| Rpim | 0.116 (0.598)a | 0.037 (0.329) | 0.030 (0.300) |
| Rwork | 0.23 | 0.20 | 0.16 |
| Rfree | 0.28 | 0.25 | 0.21 |
| No. of atoms | 2240 | 2671 | |
| Macromolecules | 5917 | 2169 | 2576 |
| Ligands | 144 | 48 | 72 |
| Water | 0 | 71 | 95 |
| Protein residues | 769 | 273 | 320 |
| r.m.s.d. | |||
| Bonds (Å) | 0.008 | 0.004 | 0.010 |
| Angles | 1.11° | 0.86° | 1.23° |
| Ramachandran favored (%) | 94.81 | 95.56 | 96.86 |
| Ramachandran allowed (%) | 4.92 | 4.44 | 3.14 |
| Ramachandran outliers (%) | 0.27 | 0.00 | 0.00 |
a Rmerge value.