Table 2. Data collection and refinement statistics.
| Data set | EfgAWT | EfgAWT/soaking with Formaldehyde |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.000 | 0.97934 |
| Resolution (Å)a | 42.5–1.6 (1.7–1.6) | 42.3–1.8 (1.89–1.83) |
| Space group | P22121 | P21221 |
| Cell dimensions a, b, c; (Å) α, β, ɣ; (°) |
71.82, 72.0, 105.18 90, 90, 90 |
72.06, 72.06, 104.55 90, 90, 90 |
| Molecules per a.u. | 4 | 4 |
| Unique reflectionsa | 62821 (6085) | 47983 (4714) |
| Average redundancya | 12.9 (12.5) | 11.6 (11.4) |
| Completeness (%)a | 94.7 (95.5) | 98.37 (97.32) |
| Rmerge (%)a,b | 13.6 (92.2) | 11.9 (54.5) |
| Output <I/sigI>b | 19.8 (1.8) | 26.1 (4.7) |
| Refinement | ||
| Rwork (%)c | 22.15 (28.15) | 21.59 (23.06) |
| Rfree (%)d | 24.53 (29.94) | 25.46 (26.41) |
| r.m.s.d.e from ideality Bonds (Å) Angles (°) |
0.003 0.571 |
0.009 0.94 |
| Average B-factor (Å2) | 20.82 | 25.93 |
| Ramachandranf Favored (%) Allowed (%) Outliers (%) |
96.30 3.70 0 |
98.33 1.67 0 |
| PDB ID | 6BWS | 6COZ |
aValues for the last shell are in parenthesis.
bRmerge = Σ│I—<I>│/ Σ I, where I is measured intensity for reflections with indices of hkl.
cRwork = Σ│Fo- Fc│/ Σ│Fo│ for all data with Fo > 2 σ (Fo) excluding data to calculate Rfree.
dRfree = Σ│Fo- Fc│/ Σ│Fo│ for all data with Fo > 2 σ (Fo) excluded from refinement.
eRoot mean square deviation
fCalculated by using MolProbity [67].