Table I. Crystallographic data, phasing, and refinement.
| Beamline: Advanced Light Source 8.3.1 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Space group: P21 | Cell dimensions: a=33.1 Å, b=37.3 Å, c=56.9 Å, α=90°, β=106.1°, γ=90° | Phasing Powerb | ||||||||
| Data Statistics: | dmin (Å) | Completeness (%) | I/σ | Rsym (%)a | +Friedel mate | −Friedel mate | ||||
| SeMet λ1 (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 λ2 (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 λ3 (1.12713 Å) | 2.00 | 82.3 (40.4) | 25.4 (6.1) | 3.0 (13.3) | Reference | 0.35 (0.17) | ||||
| Figure of meritc: | centrics: 0.81 (0.59) | acentrics: 0.57 (0.25) | ||||||||
| Refinement: | (50–2.0 Å) | |||||||||
| R Valued: | 21.9 (20.3) | |||||||||
| Rfree e: | 25.1 (23.3) | |||||||||
| Rmsd bond lengths (Å): | 0.006 | |||||||||
| Rmsd bond angles (°): | 0.92 | |||||||||
| Mean B factor (min/max): | 28.1 Å2 (7.9 Å2/65.7 Å2) | |||||||||
| Space group: C2221 | Cell dimensions: a=33.1 Å, b=108.3 Å, c=37.2 Å, α=90°, β=90°, γ=90° | Phasing Powerb | ||||||||
| Data Statistics: | dmin (Å) | Completeness (%) | I/σ | Rsym (%)a | +Friedel mate | −Friedel mate | ||||
| Native (1.12704 Å) | 1.80 | 97.2 (87.1) | 49.5 (11.2) | 2.9 (14.1) | ||||||
| SeMet λ1 (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 λ2 (0.99987 Å) | 2.00 | 92.1 (83.9) | 22.8 (3.8) | 4.3 (21.3) | Reference | 0.29 (0.12) | ||||
| Figure of meritc: | centrics: 0.70 (0.43) | acentrics: 0.52 (0.20) | ||||||||
| Refinement: | (50–1.8 Å) | |||||||||
| R valued: | 22.1 (24.9) | |||||||||
| Rfree e: | 25.9 (28.8) | |||||||||
| Rmsd bond lengths (Å): | 0.004 | |||||||||
| Rmsd bond angles (°): | 0.82 | |||||||||
| Mean B factor (min/max): | 24.2 Å2 (12.0 Å2/58.5 Å2) | |||||||||
Values in parentheses are for the highest resolution shells.
Rsym = ShΣi|Ii(h)−,I(h)>|/ ΣhΣiIi(h), where I i(h) is the integrated intensity of the ith reflection with the Miller Index h, and <I(h)> is the average over Friedel and symmetry equivalents.
Mad phasing power is defined as [<|F D−F N | 2>/∫P(φ)(||F N Ie iφ+ΔF h |−F D | 2 )dφ] 1/2, where P(φ) is the experimental phase probability distribution. FN are structure factors at the designated reference wavelength and F D are structure factors of + or − Friedel mates at the other designated wavelength. ΔFh is the difference in heavy atom structure factors between two wavelengths.
Figure of merit is the weighted mean of the cosine of the deviation from αbest.
R value = Σ(|Fobs|−k|Fcalc|)/Σ|Fobs|.
Rfree is calculated using a 10% subset of the data that is removed randomly from the original data and excluded from refinement.