Table 1.
Data set | Wavelength, Å | Resolution, Å | Overall I/σ | Unique reflections | Completeness, % | Rsym, %* | Ranom, %† | f′, e− | f", e− | Phasing acentric | Power centric |
---|---|---|---|---|---|---|---|---|---|---|---|
Native | 1.0281 | 20–2.3 | 37.5 | 99,748 | 99.5 | 3.2 | |||||
SML1 | 0.9793 | 20–2.3 | 41.6 | 99,690 | 99.4 | 3.8 | 2.1 | −7.9 | 3.0 | 1.57 | 1.53 |
SML2 | 0.9795 | 20–2.3 | 39.4 | 99,710 | 99.4 | 4.1 | 1.9 | −8.3 | 3.8 | 1.49 | 1.47 |
SML3 | 0.9350 | 20–2.3 | 33.4 | 98,546 | 98.9 | 5.3 | 1.7 | −2.6 | 0.55 | 0.89 | 0.89 |
*Rsym = 100 × Σ |I(hkl) − 〈I(hkl)〉|/Σ I(hkl) for all measured reflections of intensity I. Bijvoet pairs are treated independently.
†Ranom = 100 × Σ|F(+ h + k + l) − F(− h − k − l)/Σ|F(+ h + k + l) + F(− h − k − l)| for amplitudes F of corresponding Freidel pairs.