Table 1.
Data collection and refinement statistics
| Wild-type C1B | CPM | CPE | C1B Tyr-236-Phe | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P21 | P21 | P21 | P21 |
| Cell dimensions | ||||
| a, b, c (Å) | 43.598, 32.475, 49.965 | 43.715, 32.597, 49.719 | 43.530, 32.459, 49.584 | 43.876, 32.522, 49.816 |
| β (°) | 94.10 | 94.21 | 94.55 | 94.02 |
| Resolution (Å) | 30.0–1.30 (1.35–1.30) | 30.0–1.36 (1.38–1.36) | 30.0–1.36 (1.38–1.36) | 30.0–1.3 (1.35–1.30) |
| ∗Rmerge | 8.2 (36.3) | 5.3 (34.9) | 6.8 (37.0) | 11.2 (46.8) |
| I/σI | 19.7 (2.6) | 19.8 (1.9) | 20.9 (2.0) | 16.1 (1.2) |
| Completeness (%) | 99.5 (99.0) | 97.0 (78.9) | 98.8 (93.8) | 95.7 (79.3) |
| Redundancy | 4.3 (4.0) | 4.3 (3.2) | 4.5 (3.6) | 4.0 (3.2) |
| Refinement | ||||
| Ramachandran plot | ||||
| Most favored (%) | 92.1 | 92.1 | 93.0 | 92.1 |
| Allowed (%) | 7.9 | 7.9 | 7.0 | 7.9 |
| Total number of reflections | 32,058 | 28,244 | 27,793 | 30,558 |
| †Rwork/Rfree | 14.2/15.8 | 14.7/17.0 | 15.3/18.2 | 18.8/22.8 |
| Est. coordinate error (Å) | 0.13 | 0.14 | 0.16 | 0.17 |
| RMS deviation of | ||||
| Bond lengths (Å) | 0.007 | 0.006 | 0.006 | 0.007 |
| Bond angles (°) | 1.21 | 1.09 | 1.09 | 1.13 |
Values in parentheses refer to the last shell. Rfree was computed for 5% randomly selected reflections (61). Est., estimated.
∗
Rmerge = ΣhklΣi|Ii (hkl) − <I(hkl)>|/ΣhklΣiIi(hkl), where the summation is over all symmetry-equivalent reflections, excluding reflections observed only once.
†
Rwork = Σhkl|Fo(hkl) – kFc(hkl)|/Σhkl|Fo(hkl)|, where Fo and Fc are the observed and calculated structure factors, respectively.