Data collection statistics | apo | ADP‐VO4 |
---|---|---|

Space group | P4_{2}22 | C2 |

Resolution (Å) | 78.58–4.71 (4.83–4.71) | 77.3–3.40 (3.46–3.40) |

Cell Dimensions (Å) | a = 87.8, b = 87.8, c = 351.5 | a = 235.3, b = 105.0, c = 117.4, β = 105.6° |

Number of reflections | 28,417 (2025) | 143,753 (2852) |

Number of unique reflections | 7,675 (534) | 22,352 (437) |

Completeness (%) sphericala | 98.4 (94.4) | 58.6 (23.2) |

Completeness (%) ellipsoidala | 94.2 (87.2) | |

Redundancy | 3.7 (3.8) | 6.4 (6.5) |

R_{merge} (%) | 8.2 (145) | 5.5 (63.5) |

I/σ(I) | 9.6 (1.4) | 18.1 (2.6) |

CC(1/2) | 0.99 (0.65) | 0.99 (0.86) |

Refinement statistics | ||

R_{work} (%) | 31.4 | 25.7 |

R_{free} (%) | 33.4 | 26.0 |

Average B‐factors (Å^{2}) | 96.5 | 108 |

Rms deviations from ideal values | ||

Bonds (Å) | 0.01 | 0.01 |

Angle (°) | 1.04 | 1.11 |

Ramachandran plot outliers (%) | 1.23 | 0.7 |

↵a “spherical” looks at all data within a specific, spherical resolution range/bin, so this is the usual, well‐known way of looking at data as a function of resolution. “Ellipsoidal” additionally requires that a data point be within the fitted ellipsoid in order to be considered.