Table III.
Structure Refinement Statistics
| Form I | Form II | Form III | |
|---|---|---|---|
| Space group | P212121 | P212121 | P21 |
| Unit cell dimensions | |||
| a (Å) | 50.06 | 46.38 | 75.94 |
| b (Å) | 63.61 | 62.59 | 65.14 |
| c (Å) | 101.34 | 96.49 | 78.49 |
| β (°) | — | — | 91.7 |
| Resolution range (Å) | 29.8–2.2 | 19.8–2.2 | 28.0–2.4 |
| Reflections, work/free | 15839/834 | 13815/727 | 26560/1417 |
| Rwork/Rfreea (%) | 18.7/24.3 | 17.8/27.3 | 19.3/26.3 |
| Number of refined atoms | |||
| Protein | 2461 | 2522 | 4940 |
| Water | 136 | 232 | 216 |
| Average B-factors | |||
| Protein | 42.6 | 22.7 | 42.6/44.0b |
| Water | 45.0 | 27.8 | 43.7 |
| RMS deviations | |||
| Bond lengths (A) | 0.007 | 0.008 | 0.008 |
| Bond angles (°) | 1.01 | 1.04 | 1.15 |
a
Rwork = Σ||Fo| − |Fc||/Σ|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree is calculated using 5% of the reflections chosen randomly before refinement. The same Rfree set of reflections were used for the two P212121 data sets.
b
The two values refer to the two independent molecules in the asymmetric unit.