Data collection statistics | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|

Crystal | Resolution (Å) | Reflections measured (N) | Data completeness (%) | R_{sym}^{†}(%) | 〈I/σ〉 | Sites (N) | Phasing power^{‡} | Anomalous phasing power^{‡} | |||

All | Outer shell | All | Outer shell | All | Outer shell | ||||||

CH3 | 2.8 | 121,533 | 97.7 | 98.5 | 11.0 | 46.3 | 7 | 4 | |||

K_{2}PtCl_{4}
| 3.0 | 60,109 | 56.2 | 60.5 | 8.0 | 41.2 | 9 | 2 | 5 | 0.88 | 0.25 |

CH_{3}HgCl | 3.5 | 43,166 | 89.0 | 88.0 | 10.3 | 41.6 | 7 | 2 | 3 | 1.10 | 0.27 |

Lu (acetate)_{3}
| 3.5 | 18,493 | 58.3 | 59.0 | 15.4 | 43.9 | 5 | 2 | 1 | 0.71 | |

TEAS | 2.25 | 272,509 | 95.2 | 96.7 | 6.3 | 27.5 | 11 | 6 | |||

FHP | 2.8 | 136,072 | 98.3 | 96.3 | 18.7 | 53.1 | 5 | 2 | |||

F_{3}-FPP | 2.15 | 268,076 | 91.5 | 70.3 | 7.6 | 46.9 | 8 | 3 |

Refinement statistics | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|

Structure | Resolution range (Å) | Rfactor^{§} (all data, %) | R_{free}^{§} (all data, %) | Bond lengths (rmsd,°) | Bond angles (rmsd,°) | ||||||

TEAS | 20–2.25 | 19.9 | 24.2 | 0.005 | 1.21 | ||||||

FHP | 100–2.8 | 23.4 | 28.1 | 0.011 | 1.29 | ||||||

F_{3}-FPP | 40–2.25 | 25.0 | 29.4 | 0.019 | 1.42 |

* Figure of merit =

*∫ P***(φ) exp(iφ)dφ /***∫ P***(φ)***dφ***where***P***is the probability distribution of φ, the phase angle.**↵† R

_{sym}**= Σ**_{h}*|I*_{h}**−***〈I*_{h}**〉|/Σ**_{h}*I*_{h}**where***〈I*_{h}**〉 is the average intensity of reflection h for its symmetry and Friedel equivalents.**↵‡ R

_{cullis}**= (***Σ|F*_{PH}**±***F*_{P}**| −***F*_{H(calc)}**/ (Σ***|F*_{PH}**±***F*_{P}**| ); phasing power = Σ***|F*_{H(calc)}**|/Σ|||***F*_{P}**| exp (iφ**^{c}) +*F*_{H(calc)}**| −***|F*_{PH}**||; anomalous phasing power =***Σ |F*_{H}**(i)| /***Σ ||F*_{PH}**(+) −***F*_{PH}**(−)| −***2F*_{H(calc)}**sinφ**^{c}| where*F*_{H(calc)}**is the calculated heavy atom structure factor, |***F*_{P}| and |*F*_{PH}| are the observed amplitudes for the protein and heavy atom derivatives respectively, φ^{c}is the experimental phase,*F*_{H}**(i) is the imaginary component of the calculated heavy atom structure factor, and***F*_{PH}**(+) and***F*_{PH}**(−) are observed amplitudes for Bijvoet pairs in heavy atom derivatives.**↵§

*R***factor = (***Σ|F*_{obs}**−***F*_{calc}**|) / Σ (***F*_{obs}**) where***F*_{obs}**and***F*_{calc}**are the observed and calculated structure factors, respectively.***R*_{free}**is calculated in an analogous manner for 5% of the data that has never been used for refinement. Both values were calculated with no sigma cutoff.**