Table 5.
X-ray data collection and structure refinement for GES-11 and GES-14a
| Parameter | Value for: |
|
|---|---|---|
| GES-11 | GES-14 | |
| Data collection statistics | ||
| Unit cell dimensions (Å) | ||
| a | 70.7 | 70.7 |
| b | 85.2 | 84.1 |
| c | 85.1 | 85.0 |
| Space group | P22121 | P22121 |
| No. of molecules/asymmetric unit | 2 | 2 |
| Resolution range (Å) | 1.88–20 | 1.87–20 |
| No. of unique reflections | 40,335 | 40,567 |
| Overall completeness (%) | 94.1/87.2 | 99.9/97.2 |
| I/σ(I) | 8.98/2.35 | 11.6/3.6 |
| Multiplicity | 4.0/3.3 | 7.1/7.0 |
| Rsymb | 0.114/0.523 | 0.124/0.608 |
| Twin fraction | 0.07 | |
| Refinement statistics | ||
| Resolution range (Å) | 1.9–20 | 1.9–20 |
| No. of reflections | 37,055 | 38,560 |
| No. of atoms (non-H) | 4,453 | 4,461 |
| Rworkc | 0.19 | 0.16 |
| Rfreed | 0.23 | 0.20 |
| RMSD from ideal | ||
| Bond length (Å) | 0.010 | 0.009 |
| Bond angle (°) | 1.393 | 1.220 |
a
I is the intensity of a reflection, and (I) is the average intensity. For values separated by a slash, the first number corresponds to the average value for shells of all resolutions while the second number corresponds to the value for the highest-resolution shell.
b
Rsym = Σ|Ij − <I>|/Σ<I>, where Ij is the intensity for reflection j and <I> is the mean intensity.
c
Rwork = Σ‖Fo| − |Fc‖/Σ|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
d
Rfree was similarly calculated, with approximately 10% of the data excluded from the calculation of Rwork.