Table 4.
Data collection and phasing statistics for SeMet-labeled SurA(ΔP2)/C-peptide.
| Data collection statistics | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Wavelength (Å) | Resolution (highest shell) (Å) | Completeness (%) | Rsyma | f′ | f″ | ||||
| 0.9790 | 48.55–3.30 (3.42–3.30) | 99.9 (100) | 0.189 (0.767) | −8.7 | 5.9 | ||||
| 0.9794 | 48.31–3.80 (3.94–3.80) | 99.8 (100) | 0.123 (0.566) | −10.6 | 3.6 | ||||
| 0.9950 | 48.61–3.60 (3.73–3.60) | 99.8 (100) | 0.115 (0.533) | −3.6 | 0c | ||||
|
| |||||||||
| Diffraction Ratios and Phasing Statistics | |||||||||
|
| |||||||||
| Anomalous Diffraction Ratios | Anomalous Phasing Power | ||||||||
|
|
|||||||||
| Wavelength (Å) | λ1 | λ2 | λ3 | λ1 | λ2 | λ3 | |||
|
| |||||||||
| λ1=0.9790 | 0.1032 | 0.1186 | 0.1046 | 1.9 | 0.3 | 0.9 | |||
| λ2=0.9794 | 0.1137 | 0.1540 | 0.9 | 0.9 | |||||
| λ3=0.9950 | 0.0790 | 0c | |||||||
|
| |||||||||
| Figure of Merit<m> | |||||||||
|
| |||||||||
| Resolution (Å) | 14.2–9.0 | 9.03–7.0 | 7.08–6.0 | 6.01–5.3 | 5.31–4.8 | 4.81–4.4 | 4.43–4.1 | 4.13-4.0 | overall |
| 3 | 8 | 1 | 1 | 1 | 3 | 3 | |||
|
|
|||||||||
| <m> | 0.83 | 0.82 | 0.78 | 0.73 | 0.70 | 0.66 | 0.58 | 0.52 | 0.67 |
a
Rsym = Σ|Ihkl − <Ihkl>|/Σ<Ihkl> where Ihkl = single value of measured intensity of hkl reflection, and <Ihkl> = mean of all measured value intensity of hkl reflection. Bijvoet measurements were treated as independent reflections for the MAD phasing data sets.
b
Values of f′ and f″ were initially estimated from an EXAFS scan and refined in SOLVE26.
c
Taken as the reference for phasing in SOLVE.