Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Wavelength (Å) | 0.97918 |
| Space group | P21212 |
| Unit-cell parameters | a = 81.9, b = 92.6, c = 40.6, α = β = γ = 90 |
| Resolution (Å) | 50.00–2.25 (2.30–2.25) |
| Rmerge† (%) | 11.0 (37.3) |
| Mean I/σ(I) | 8.85 (2.76) |
| Completeness (%) | 96.9 (71.6) |
| Redundancy | 3.4 (2.0) |
| Refinement | |
| Resolution range (Å) | 50.00–2.25 |
| No. of reflections | 26522 |
| Rwork‡/Rfree§ (%) | 19.9/25.9 |
| Average B factor (Å2) | 29.81 |
| Ramachandran plot (%) | |
| Most favoured | 92.6 |
| Allowed | 7.4 |
| Disallowed | 0.0 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.010 |
| Bond angles (°) | 1.150 |
R
merge =
, where I
i(hkl) is the intensity of reflection hkl and
is the sum over all i measurements of reflection hkl.
The R factor R
work =
, where F
obs and F
calc are the observed and calculated structure factors, respectively.
R free is the R factor calculated over a subset of the data that were excluded from refinement.