Table 1. Crystallographic statistics.
| Apoenzyme | Holoenzyme | Ternary Complex | |
|---|---|---|---|
| Data collection statistics | |||
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Cell edges (Å) | 33.9, 75.4, 116.6 | 33.9, 73.1, 103.2 | 53.1, 60.3, 76.2 |
| Molecules per asymmetric unit | 1 | 1 | 1 |
| Wavelength (Å) | 1.13956 | 0.97857 | 0.97857 |
| Resolution (Å) | 46.11–3.17 | 42.17–1.63 | 47.3–1.32 |
| High resolution shell (Å) | (3.34–3.17) | (1.72–1.63) | (1.39–1.32) |
| Number of observations | 29900 | 238973 | 420749 |
| Number of unique reflections | 16610 | 32962 | 58303 |
| Multiplicity | 1.8 (1.7) | 7.2 (7.4) | 7.2 (7.1) |
| Rmerge† | 0.138(0.596) | 0.062 (0.546) | 0.031 (0.078) |
| Rpim‡ | 0.138 (0.562) | 0.025 (0.214) | 0.026 (0.367) |
| Mean I/σ(I) | 5.5.(2.6) | 19.4(4.4) | 14.2(2.6) |
| CC1/2 | 0.984 (0.679) | 0.999 (0.870) | 0.999 (0.717) |
| Wilson B factor (Å2) | 51.3 | 22.5 | 16.2 |
| Completeness (%) | 98 (97) | 100 (100) | 100 (100) |
| Refinement statistics | |||
| Resolution | 63.01–3.17 | 42.7–1.63 | 47.29–1.32 |
| Number of reflections | 4968 | 31248 | 54587 |
| R-factor/R-free± | 0.178/0.227 | 0.184/0.214 | 0.170/0.192 |
| Number of atoms (protein/ligand/water) | 1796/1/0 | 1789/47/259 | 1872/113/190 |
| rmsd bond length | 0.0112 | 0.0216 | 0.0289 |
| rmsd bond angle | 1.61 | 2.32 | 2.84 |
| Ramachandran plot | |||
| Residues in most favoured regions (%) | 93.4 | 97.1 | 97.5 |
| Outliers (%) | 0 | 0 | 0 |
†Rmerge = Σhkl Σi |Ii–<I> |/−Σhkl ΣIi, where Ii is the intensity of the ith observation, <I> is the mean intensity of the reflection and the summations extend over all unique reflections (hkl) and all equivalents (i), respectively.
‡Rpim is a measure of the quality of the data after averaging the multiple measurements and Rpim = Σhkl [n/(n-1)]1/2 Σi |Ii(hkl)–<I(hkl) >|/Σhkl Σi Ii(hkl), where n is the multiplicity, other variables as defined for Rmerge21.
±R-factor = Σhkl |Fo–Fc |/Σhkl Fo, where Fo and Fc represent the observed and calculated structure factors, respectively. The R-Factor is calculated using 95% of the data included in refinement and R-free the 5% excluded. The values presented in this Table are from AIMLESS22, PHENIX.REFINE23 and PROCHECK24 from the CCP4 suite.