Table 1.
Statistics of structure determination and refinement
Nativea (λ=0.9793) |
SeMetb (λ=0.97887) |
PCMBSc (λ=1.5418) |
UO2OAc2d (λ=1.5418) |
|
---|---|---|---|---|
Resolution (Å) | 25–1.5 | 50–2.0 | 25–2.2 | 25–2.5 |
Completeness (%) | 99.9 (99.3)e | 99.8 (99.4) | 99.8 (99.6) | 93.2 (93.9) |
Rsym (%)f | 7.1 (21.7) | 5.5 (21.9) | 6.9 (47.7) | 5.6 (28.7) |
Riso (%)g | 31.2 | 19.2 | ||
Number of sites | 6 | 3 | 1 | |
Refined structure | ||||
R (%)h | 18.3 | |||
Rfree (%)h | 21.8 | |||
RMSD from ideal values | ||||
Bonds (Å) | 0.022 | |||
Angles (°) | 1.982 | |||
Ramachandran plot (%) | ||||
Most favored | 92.6 | |||
Allowed regions | 6.1 | |||
Generous | 0.9 | |||
Disallowed | 0.4 | |||
Number of atomsi | 2337 |
Collected at NSLS.
Collected at CHESS.
PCMBS: 4-(Chloromercuri)benzene sulfonic acid, sodium salt; collected in-house on an R-AXIS IV system using CuKα radiation.
UO2OAc2: Uranyl acetate dihydrate; collected in-house on an R-AXIS IV system using CuKα radiation.
Numbers in parentheses correspond to the highest resolution shell (1.54–1.50 Å for Native, 2.07–2.00 Å for SeMet, 2.28–2.20 Å for PCMBS, and 2.59–2.50 Å for UO2OAc2).
Rsym = Σ|I – <I>|/Σ(I), where I is the observed intensity and <I> is the average intensity of symmetry related reflections, respectively.
Riso = Σ|FPH – FP|/ΣFPH, where FPH and FP are the derivative and native structure factors, respectively.
R and Rfree = Σ||Fobs|– k|Fcalc||/ Σ|Fobs|, where 5% of the reflections were omitted for the calculation of Rfree.
254 protein residues (14-267), 3 acetate and 226 water molecules.