TABLE 1.
Data collection and refinement statistics
| Structure | Se-FnCel5A | Native FnCel5A | FnCel5A-glucose complex |
|---|---|---|---|
| Data collection statistics | |||
| Cell parameters (Å) | a = 107.4, b = 82.0, c = 85.8 | a = 81.7, b = 85.2, c = 53.5 | a = 47.3, b = 47.3, c = 271.4 |
| Space group | P212121 | P21212 | P41212 |
| Wavelength used (Å) | 0.9798 | 1.5418 | 1.5418 |
| Resolution (Å) | 50.0–1.7 (1.75–1.67)a | 50.0–2.4 (2.49–2.40)a | 50.0–2.2 (2.28–2.20)a |
| No. of all reflections | 808,544 (89,834)a | 58,334 (5,841)a | 117,210 (9,629)a |
| No. of unique reflections | 122,364 (12,477)a | 12,870 (1,298)a | 16,724 (1,632)a |
| Completeness (%) | 96.8 (100)a | 84.7 (88.4)a | 98.9 (99.5)a |
| Average I/σ(I) | 30.7 (4.1)a | 9.4 (2.8)a | 19.2 (2.7)a |
| Rmergeb (%) | 7.2 (40.7)a | 13.7 (39.7)a | 9.5 (47.9)a |
| Refinement statistics | |||
| No. of reflections used ((F) > 0) | 72,739 | 12,208 | 15,844 |
| Rworkc (%) | 20.8 | 17.8 | 17.6 |
| Rfreec (%) | 24.5 | 24.6 | 24.7 |
| r.m.s.d. bond distance (Å) | 0.016 | 0.012 | 0.021 |
| r.m.s.d. bond angle (°) | 1.44 | 1.31 | 1.84 |
| Average B value (Å2) | 22.8 | 18.0 | 28.8 |
| Ramachandran plot | |||
| Most favored regions (%) | 91.2% | 88.8% | 88.7% |
| Additionally allowed regions (%) | 8.1% | 10.8% | 10.5% |
| Generously allowed regions (%) | 0.7% | 0.4% | 0.7% |
| Protein Data Bank code | 3NCO | 3RJX | 3RJY |
a Values in parentheses correspond to the highest resolution shell.
b Rmerge = ΣhklΣi|I(hkl)i − I(hkl)|/ΣhklΣiI(hkl)i where I(hkl) is the mean intensity of the observations I(hkl)i of reflection hkl.
c Rwork = Σ‖Fobs| − |Fcalc‖/Σ|Fobs| where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated as Rwork using a randomly selected subset of ∼10% of unique reflections not used for structure refinement.