Table 1.
Data collection and phasing statistics
| MAD phasing
|
||||||||
|---|---|---|---|---|---|---|---|---|
| MIR phasing
|
Native-II† | HgCl2-II (λ1) | HgCl2-II (λ2) | HgCl2-II (λ3) | HgCl2-II* (λ4) | |||
| Native-I* | HgCl2-I | (CH3)3PbOAc | ||||||
| Data collection | ||||||||
| Wavelength, Å | 1.5418 | 1.5418 | 1.5418 | 0.9095 | 1.0055 | 1.0090 | 1.0247 | 0.8500 |
| Resolution, Å | 30.0–3.2 | 30.0–3.2 | 30.0–3.3 | 30.0–2.5 | 30.0–3.1 | 30.0–3.1 | 30.0–3.1 | 30.0–3.0 |
| Unique reflections | 27,796 | 27,407 | 25,474 | 56,535 (57,136) | 30,551 | 30,558 | 30,596 | 33,525 |
| Redundancy | 4.0 | 3.9 | 4.7 | 5.7 (5.3) | 3.9 | 4.1 | 4.1 | 4.1 |
| Completeness, % | 99.7 | 97.9 | 99.8 | 98.5 (99.8) | 99.8 | 99.8 | 99.9 | 99.5 |
| Rsym‡ | 0.089 | 0.097 | 0.118 | 0.063 (0.054) | 0.080 | 0.073 | 0.072 | 0.069 |
| Phasing statistics | ||||||||
| Riso§ | 0.155 | 0.111 | 0.154 | 0.060 | 0.056 | 0.053 | ||
| RCullis¶ | 0.640 | 0.663 | 0.672 | 0.753 | 0.645 | 0.689 | ||
| Phasing power‖ | 2.10/0.83 | 1.87/0.57 | 2.10/– | 0.21/1.28 | 1.25/1.11 | 0.78/0.84 | –/1.35 | |
MR, multiple isomorphous replacement; MAD, multiple-wavelength anomalous dispersion.
Reference data set for scaling and phase determination.
For refinement, Native II data were reprocessed with denzo and scaled with scalepack (17). Statistics are given in parentheses.
Rsym = ∑hkl ∑i |Ii − 〈I〉|/∑hkl ∑iIi.
Riso = ∑hkl ∥FPH| − |FP∥/∑hkl |FP|. For data in the resolution range 10.0–3.5 Å. FP refers to the structure factors of the respective reference data set.
RCullis = 〈phase-integrated lack of closure〉 / 〈|FPH − FP|〉. For centric reflections, only. FP refers to the structure factors of the respective reference data set.
Phasing power = 〈{|FH(calc)| / phase-integrated lack of closure}〉. For acentric reflections, only. Pairs of values are given for isomorphous and anomalous phasing power, respectively.