Table 1. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
| Beamline | X06SA, SLS |
| Wavelength (Å) | 0.9998 |
| Detector | PILATUS 6M |
| Crystal-to-detector distance (mm) | 670.0 |
| Rotation range per image (°) | 0.5 |
| Total rotation range (°) | 125 |
| Resolution range (Å) | 30–4.3 (4.4–4.3) |
| Space group | P21212 |
| Unit-cell parameters (Å) | a = 181.1, b = 69.2, c = 124.2 |
| Mosaicity (°) | 0.14 |
| Total No. of measured reflections | 97149 |
| Unique reflections | 11128 |
| Multiplicity | 8.7 |
| Mean I/σ(I) | 9.8 (2.7) |
| Completeness (%) | 99.9 (99.6) |
| Rmeas† (%) | 15.4 (96.5) |
| Rmerge-F† (%) | 15.9 (57.7) |
| Molecules per asymmetric unit‡ | 1 |
| Matthews coefficient‡ (Å3 Da−1) | 4.1 |
| Solvent content‡ (%) | 70.0 |
The quality of the individual intensity observations and the reduced structure-factor amplitudes are evaluated by R
meas and R
merge-F, respectively. R
meas =
, where n
h is the multiplicity, I
h,i is the ith intensity of reflection h and 〈I
h〉 is the weighted average intensity for all observations i of reflection h. R
merge-F =
, where I
h,P and I
h,Q represent the partially averaged intensities (Diederichs & Karplus, 1997 ▶).
The most probable solution according to statistical sampling (Kantardjieff & Rupp, 2003 ▶).