Table 2. EntC Data Collection and Refinement Statistics.
| low-Mg | high-Mg | 3HWO-re-refined | |
|---|---|---|---|
| Data Collectiona | |||
| wavelength (Å) | 1.100 | 0.979 | |
| space group | P41212 | P41212 | |
| cell dimensions | |||
| a (Å) | 80.21 | 80.91 | |
| b (Å) | 80.21 | 80.91 | |
| c (Å) | 272.20 | 265.23 | |
| resolution (Å) | 39.49–1.88 (1.92–1.88) | 38.90–2.11 (2.17–2.11) | |
| Rsymb | 0.081 (0.751) | 0.074 (1.031) | |
| Rpim | 0.046 (0.451) | 0.031 (0.433) | |
| total observations | 526488 (28537) | 384657 (30695) | |
| total unique observations | 73403 (4306) | 51991 (4113) | |
| mean (I/σ(I)) | 14.2 (2.0) | 14.5 (2.0) | |
| completeness (%) | 99.8 (96.4) | 99.7 (97.8) | |
| redundancy | 7.2 (6.6) | 7.4 (7.5) | |
| Refinement | |||
| resolution (Å) | 39.49–1.88 (1.93–1.88) | 38.90–2.11 (2.16–2.11) | 41.95–2.30 (2.36–2.30) |
| Rcrystc | 18.71 (25.90) | 20.07 (25.90) | 19.53 (28.84) |
| Rfree | 22.91 (31.13) | 24.83 (31.08) | 25.56 (33.21) |
| total unique observations | 73207 (4840) | 51881 (3424) | 41374 (2462) |
| no. of non-hydrogen atoms | |||
| protein | 5712 | 5788 | 5843 |
| ligand | 64 | 32 | 32 |
| metal | 2 | 2 | 2 |
| water | 269 | 142 | 78 |
| bond rmsd (Å) | 0.013 | 0.014 | 0.013 |
| angle rmsd (deg) | 1.118 | 1.273 | 1.287 |
| overall mean B factor (Å2) | 24.61 | 41.71 | 42.07 |
| Ramachandran plot analysisd | |||
| most favored regions | 97.81 | 95.29 | 94.14 |
| additionally allowed regions | 2.19 | 4.58 | 5.73 |
| disallowed regions | 0 | 0.13 | 0.13 |
a
Data were indexed and scaled with XDS.
b
Rsym = ∑h|Ih – ⟨I⟩|/ΣhIh, where Ih is the intensity of reflection h and ⟨I⟩ is the mean intensity of all symmetry-related reflections.
c
Rcryst = ∑||Fo| – |Fc||/∑|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes. Five percent of the relections were reserved for the calculation of Rfree.
d
Calculated with MolProbity.