TABLE 2.
Data collection and refinement statistics for detwinned data
| Space group | P3221 |
| Unit cell | |
| a = b | 61.2 |
| c | 332.5 |
| Resolution (Å)a | 50–2.7 (2.8–2.7) |
| Reflectionsa | 832,569 |
| Unique reflectionsa | 38,349 (3907) |
| Completeness (%)a | 99.9 (100) |
| Average l/σ (l)a,b | 37.5 (2.1) |
| Redundancya | 21.7f |
| Rsym (%)c | 8.7 |
| Effect of detwinning on l/σ (l) for l/σ (l) = 2.0 | |
| Highest resolution bin detwinned data | 2.82–2.79 Å |
| Refinement statistics | |
| Resolution (Å) | 50–2.7 (2.85–2.7) |
| Reflections (free)a | 19,878 (2817) |
| Rcrystal (%)d | 23.7 (42.1) |
| Rfree (%)e | 27.3 (45.1) |
| Rms | |
| Bonds (Å) | 0.016 |
| Angles (°) | 2.331 |
| Non-hydrogen atoms | 3,951 |
| Average B-factor (Å2) | 44.6 |
aNumbers in parentheses for the highest resolution shell.
bl/σ (l) is the mean reflection intensity/estimated error.
cRsym = ∑|l-〈l〉|∑l, where l is the intensity of an individual reflection and 〈l〉is the average intensity over symmetry equivalents.
dRcrystal = ∑||Fo| − |Fc||/∑|Fo, where Fo and Fc are the observed and calculated structure factor amplitudes.
eRfree is equivalent to Rcrystal but calculated for a randomly chosen set of reflections that were omitted from the refinement process.
fHigh redundancy due to merging of three data sets at different wavelengths with full anamolous: λpeak = 1.0049 Å, λinflection = 1.0089 Å, λremote = 0.9928 Å.