TABLE 3.
X-ray data collection and structure refinement statistics for ArR, Arx, and substrate-free and camphor-bound CYP101D1 from N. aromaticivorans
| Data collection statistics | ||||
| Data set | ArR | Arx | CYP101D1 | CYP101D1:cam |
| Wavelength (Å) | 1.5418 | 1.5418 | 1.0000 | 1.5418 |
| Space group | P43212 | C2 | P6422 | P6422 |
| Cell dimensions a/b/c (Å) | 140.1/140.1/52.2 | 137.6/78.8/89.2 | 150.9/150.9/195.3 | 151.6/151.6/195.4 |
| α/β/γ (°) | 90.0/90.0/90.0 | 90.0/125.0/90.0 | 90.0/90.0/120.0 | 90.0/90.0/120.0 |
| Resolution (Å) | 50-2.5 (2.59-2.50) | 50-2.3 (2.38-2.30) | 50-2.2 (2.28-2.20) | 50-2.2 (2.28-2.20) |
| Average I/σ(I)a | 21.1 (3.6) | 22.8 (2.5) | 24.5 (2.0) | 35.2 (7.4) |
| Completeness (%)a | 99.8 (99.6) | 99.9 (99.7) | 98.5 (86.9) | 100.0 (100.0) |
| Redundancya | 7.1 (6.6) | 4.1 (3.8) | 9.9 (5.4) | 17.6 (17.6) |
| Rmerge (%)a,b | 9.2 (45.5) | 7.0 (45.1) | 8.0 (44.4) | 8.9 (39.3) |
| Structure refinement statistics | ||||
| Resolution (Å) | 50-2.5 | 50-2.3 | 50-2.2 | 50-2.2 |
| Average B-factor (Å2) | 34.1 | 37.4 | 34.3 | 21.4 |
| Rwork/Rfree (%)c | 18.9/24.4 | 20.0/23.9 | 20.0/24.0 | 18.9/23.6 |
| R.m.s. deviation bond lengths (Å) | 0.007 | 0.016 | 0.016 | 0.013 |
| R.m.s. deviation bond angles (°) | 1.125 | 1.754 | 1.758 | 1.604 |
| Ramachandran plot | ||||
| Most favored (%) | 89.9 | 90.9 | 88.7 | 90.0 |
| Allowed (%) | 9.5 | 9.1 | 10.6 | 9.7 |
| Generously allowed (%) | 0.6 | 0 | 0.7 | 0.3 |
| Disallowed (%) | 0 | 0 | 0 | 0 |
a Values in parentheses correspond to the highest-resolution shell.
b Rmerge = Σi|Ii − 〈I〉|/Σ〈I〉, where Ii is an individual intensity measurement and 〈I〉 is the average intensity for all the reflections.
c Rwork/Rfree = Σ ‖Fo|−|Fc‖/Σ|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.