Table 2.
Statistics of crystal diffraction and structural refinement of DrBCAT and complexes with l-glutamate and KIC
| Statistic | Valuea for: |
||
|---|---|---|---|
| Native DrBCAT alone |
DrBCAT in complexes with: |
||
| l-Glutamate | KIC | ||
| Crystal diffraction statistics | |||
| Wavelength (Å) | 1.00 | 1.00 | 1.00 |
| Temp (K) | 100 | 100 | 100 |
| Resolution range (Å) | 2.5–30 | 2.0–30 | 3.0–30 |
| Space group | P212121 | P21 | P21 |
| No. of unique reflections | 28,352 | 53,244 | 34,610 |
| Completeness (outermost shell) (%) | 98.6 (100) | 99.4 (97.7) | 97.0 (96.2) |
| I/σ (outermost shell) | 34.8 (4.5) | 26.78 (2.9) | 11.52 (3.64) |
| Average redundancy | 6.2 | 4.9 | 4.4 |
| Rsymb (%) | 3.9 | 6.0 | 14.0 |
| Mosaicity | 0.41 | 0.56 | 0.50 |
| Unit-cell parameter (Å) | |||
| a | 56.37 | 55.88 | 56.11 |
| b | 90.70 | 75.98 | 172.58 |
| c | 155.47 | 79.12 | 80.08 |
| Structural refinement statistics | |||
| Rc (%) | 23.34 | 22.10 | 20.42 |
| Rfreed (%) | 28.38 | 26.30 | 27.11 |
| RMSD | |||
| Bond length (Å) | 0.007 | 0.006 | 0.007 |
| Bond angle (°) | 1.318 | 1.270 | 1.387 |
| No. of: | |||
| Amino acids | 358 | 358 | 358 |
| Molecules per AU | 2 | 2 | 4 |
| Water molecules | 63 | 156 | 177 |
| Average B-factor (Å2) | 43.30 | 25.09 | 26.27 |
| Ramachandran plot (favored regions/allowed regions/outlier regions) (%) | 90.3/99.2/0.7 | 94.3/100.0/0.0 | 96.7/99.7/0.2 |
a
The values in parentheses are the values for the outermost shell.
b
Rsym= ∑h ∑i[|Ii(h) − </>I(h)</>|/∑h ∑I Ii(h)] where Ii is the ith measurement and </>I(h)</> is the mean weight of all measurements of I(h). The reflection cutoff (I/σ>0) was applied in generating the statistics.
c
R = ∑h |Fo − Fc|/∑h Fo, where Fo and Fc are the observed and calculated structure factor amplitudes of reflection h.
d
Rfree= ∑h ||Fobs| − |Fcalc||/∑h |Fobs| for 5% of the reserved reflections.