Cd^{2+}-DQ_{A}Q_{B} state (dark) | Cd^{2+}-D^{+}Q_{A}Q_{B}^{−} state (light) | Zn^{2+}-DQ_{A}Q_{B} state (dark) | |
---|---|---|---|

Data collection | |||

Maximum resolution, Å | 2.49 | 2.49 | 2.49 |

Total unique observations (highest resolution shell) | 94,449 (13,013) | 92,263 (12,363) | 94,967 (12,576) |

Redundancy^{*} | 3.9 | 3.9 | 3.9 |

Mean I/σ(I)^{†} (highest resolution shell) | 8.8 (3.6) | 7.0 (2.3) | 7.0 (2.3) |

R_{sym}^{‡} (highest resolution shell), % | 6.5 (21.0) | 8.9 (33.4) | 8.1 (32.8) |

Completeness^{§} (last shell), % | 99.1 (94.9) | 95.5 (88.4) | 96.7 (89.0) |

Refinement | |||

Resolution range, Å | 50–2.50 | 50–2.50 | 50–2.50 |

Reflections | 93,504 | 92,156 | 94,672 |

R factor,^{¶} % | 22.7 | 22.6 | 23.8 |

R_{free},^{∥} % | 25.7 | 25.2 | 26.5 |

Deviation from ideal bond lengths, Å | 0.012 | 0.013 | 0.014 |

Deviation from ideal bond angles, ^{°} | 1.7 | 1.6 | 1.7 |

↵* Ratio of the total number of reflections measured to the total number of unique reflections.

^{†}*I*/σ(*I*) is the ratio of the average of the diffraction intensities to the average background intensity.^{‡}*R*_{sym}= Σ_{hkl}*Σ*〉 is the average intensity for a set of_{j}|I_{hkl}− 〈I_{hkl}〉|/∑_{hkl}∑_{j}|I_{hkl}|, where 〈I_{hkl}*j*symmetry-related reflections and*I*is the value of the intensity for a single reflection within a set of symmetry-related reflections._{hkl}^{§}Completeness is the ratio of the number of reflections measured to the total number of possible reflections.^{¶}*R*factor = (∑_{hkl}|*F*_{o}| − |*F*_{c}|)/∑_{hkl}|*F*_{O}| where |*F*_{o}| is the observed structure factor amplitude and |*F*_{c}| is the calculated structure factor amplitude.^{∥}*R*_{free}= (∑_{hkl,T}|*F*_{o}| − |*F*_{c}|)/∑_{hkl,T}|*F*_{o}|, where a test set, T (5% of the data), is omitted from the refinement.