Beamline: Advanced Light Source 8.3.1 | ||||||
---|---|---|---|---|---|---|

Space group: P2_{1} | Cell dimensions: a=33.1 Å, b=37.3 Å, c=56.9 Å, α=90°, β=106.1°, γ=90° | Phasing Power^{b} | ||||

Data Statistics: | d_{min} (Å) | Completeness (%) | I/σ | R_{sym} (%)^{a} | +Friedel mate | −Friedel mate |

SeMet λ_{1} (0.97964 Å) | 2.00 | 92.8 (83.8) | 25.2 (6.4) | 3.4 (13.4) | 0.27 (0.17) | 0.81 (0.54) |

SeMet λ_{2} (0.97979 Å) | 2.00 | 93.6 (80.8) | 23.1 (2.4) | 3.8 (31.9) | 2.05 (0.71) | 2.05 (0.76) |

SeMet λ_{3} (1.12713 Å) | 2.00 | 82.3 (40.4) | 25.4 (6.1) | 3.0 (13.3) | Reference | 0.35 (0.17) |

Figure of merit^{c}: | centrics: 0.81 (0.59) | acentrics: 0.57 (0.25) | ||||

Refinement: | (50–2.0 Å) | |||||

R Value^{d}: | 21.9 (20.3) | |||||

R_{free}^{e}: | 25.1 (23.3) | |||||

Rmsd bond lengths (Å): | 0.006 | |||||

Rmsd bond angles (°): | 0.92 | |||||

Mean B factor (min/max): | 28.1 Å^{2} (7.9 Å^{2}/65.7 Å^{2}) | |||||

Space group: C222_{1} | Cell dimensions: a=33.1 Å, b=108.3 Å, c=37.2 Å, α=90°, β=90°, γ=90° | Phasing Power^{b} | ||||

Data Statistics: | d_{min} (Å) | Completeness (%) | I/σ | R_{sym} (%)^{a} | +Friedel mate | −Friedel mate |

Native (1.12704 Å) | 1.80 | 97.2 (87.1) | 49.5 (11.2) | 2.9 (14.1) | ||

SeMet λ_{1} (0.97973 Å) | 2.00 | 92.1 (88.6) | 20.9 (3.3) | 4.8 (25.7) | 1.74 (0.68) | 1.89 (0.74) |

SeMet λ_{2} (0.99987 Å) | 2.00 | 92.1 (83.9) | 22.8 (3.8) | 4.3 (21.3) | Reference | 0.29 (0.12) |

Figure of merit^{c}: | centrics: 0.70 (0.43) | acentrics: 0.52 (0.20) | ||||

Refinement: | (50–1.8 Å) | |||||

R value^{d}: | 22.1 (24.9) | |||||

R_{free}^{e}: | 25.9 (28.8) | |||||

Rmsd bond lengths (Å): | 0.004 | |||||

Rmsd bond angles (°): | 0.82 | |||||

Mean B factor (min/max): | 24.2 Å^{2} (12.0 Å^{2}/58.5 Å^{2}) |

↵

^{a}R_{sym}*= S*−_{h}Σ_{i}|I_{i}(h)*,I(h)>|/ Σ*, where_{h}Σ_{i}I_{i}(h)*I*_{i}(*h)*is the integrated intensity of the*i*th reflection with the Miller Index*h*, and*<I(h)>*is the average over Friedel and symmetry equivalents.↵

^{b}Mad phasing power is defined as*[*<*|F*_{D}−*F*_{N}*|*^{2}>*/*∫*P(*ϕ*)(||F*_{N}*Ie*^{iϕ}+Δ*F*_{h}*|*−*F*_{D}*|*^{2}*)d*ϕ*]*^{1/2}, where*P(*ϕ*)*is the experimental phase probability distribution.*F*are structure factors at the designated reference wavelength and_{N}*F*_{D}are structure factors of + or − Friedel mates at the other designated wavelength. ΔF_{h}is the difference in heavy atom structure factors between two wavelengths.↵

^{c}Figure of merit is the weighted mean of the cosine of the deviation from α_{best}.↵

^{d}R value = Σ(|F_{obs}|−k|F_{calc}|)/Σ|F_{obs}|.↵

^{e}R_{free}is calculated using a 10% subset of the data that is removed randomly from the original data and excluded from refinement.Values in parentheses are for the highest resolution shells.