Table 2. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Crystal parameters and data-collection statistics† | |
| Space group | P21 |
| a, b, c (Å) | 41.3, 79.4, 43.5 |
| α, β, γ (°) | 90.0, 95.0, 90.0 |
| Wavelength (Å) | 0.978 |
| Resolution (Å) | 50–1.05 (1.09–1.05) |
| No. of unique reflections | 120315 (7363) |
| Multiplicity | 5.7 |
| Completeness (%) | 92.2 (56.2) |
| R merge ‡ (%) | 5.0 (30.7) |
| Average I/σ(I) | 39.7 (3.4) |
| Overall B factor from Wilson plot (Å2) | 16.72 |
| Refinement statistics | |
| Resolution range (Å) | 20.2–1.05 (1.08–1.05) |
| Completeness (%) | 92 |
| No. of reflections, working set | 114202 |
| No. of reflections, test set | 4716 |
| Final R cryst § (%) | 0.110 |
| Final R free ¶ (%) | 0.132 |
| R.m.s. deviations | |
| Bonds (Å) | 0.012 |
| Angles (°) | 1.634 |
| No. of non-H atoms | |
| Protein | 2465 |
| Water | 576 |
| Heterogen atoms | 28 |
| Mean B value (Å2) | 8.67 |
| Ramachandran plot statistics†† | |
| Most favored (%) | 95.35 |
| Allowed (%) | 4.65 |
| PDB code | 6f9o |
†
As published in Tratsiak et al. (2013 ▸).
‡
R
merge = 
, where I
i(hkl) is an individual intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average intensity of reflection hkl with summation over all data.
§
R = 
, where F
obs and F
calc are the observed and calculated structure factors, respectively.
¶
R free is equivalent to the R value but is calculated for 5% of the reflections that were chosen at random and omitted from the refinement process (Brünger, 1992 ▸).
††
As determined using the MolProbity server (Chen et al., 2010 ▸).