Table 1. Data-processing and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Data processing | |
| Beamline | 19-ID, APS |
| Wavelength (Å) | 0.9793 |
| Resolution range (Å) | 48.99–2.54 (2.68–2.54) |
| Space group | P21 |
| Unit-cell parameters (Å, °) | a = 104.81, b = 138.62, c = 107.25, β = 117.21 |
| Unique reflections | 171460 (24979) |
| Multiplicity | 1.93 (1.95) |
| Completeness (%) | 97.1 (98.4) |
| 〈I〉/〈σ(I)〉 | 9.53 (1.26) |
| CC1/2 (%) | 99.7 (40.8) |
| Wilson B factor (Å2) | 73.8 |
| R merge † | 0.056 (0.968) |
| Refinement | |
| Resolution range (Å) | 48.99–2.54 |
| No. of reflections (work/test set) | 169369/2091 |
| R work/R free ‡ | 0.1930/0.2344 |
| Average B factors (Å2) | |
| Overall | 79.3 |
| Macromolecules | 79.6 |
| Buffer molecules (ACY, GOL, PEG) | 88.5 |
| Water molecules | 57.4 |
| No. of atoms | |
| Total | 19389 |
| Macromolecules | 18978 |
| Buffer molecules (ACY, GOL, PEG) | 72 |
| Water molecules | 339 |
| R.m.s.d., bonds (Å) | 0.016 |
| R.m.s.d., angles (°) | 1.53 |
| Ramachandran plot§ | |
| Favored (%) | 97.8 |
| Outliers (%) | 0 |
| Clashscore§ | 4 |
| PDB code | 6qky |
†
R
merge = 
, where I
i(hkl) is the intensity of observation i of reflection hkl.
‡
R
work = 
for all work reflections, where F
obs and F
calc are the observed and calculated structure factors, respectively. R
free is calculated analogously for the test reflections, which were randomly selected and were excluded from the refinement.
§
As defined by MolProbity (Chen et al., 2010 ▸).