TABLE 1.
Data collection and refinement statistics
Parentheses list statistics for the high resolution shell.
| Data collection | |
| Wavelength (Å) | 1.54178 |
| Space group | P212121 |
| Cell dimensions (Å) | |
| a | 33.9 |
| b | 48.0 |
| c | 110.7 |
| Resolution (Å) | 50.0–1.85 (1.92–1.85) |
| Reflections | |
| Measured | 80,909 |
| Unique | 15,121 |
| Completeness (%) | 93.9 (62.7) |
| Mean redundancy | 5.4 (2.5) |
| I/σ | 24.8 (5.9) |
| Rsyma | 0.05 (0.15) |
| Refinement | |
| Resolution (Å) | 29.3–1.85 (1.92–1.85) |
| Rb/Rfree (%)c | 15.1 (18.0)/18.7 (24.7) |
| No. of reflections, R/Rfree | 13,573/1508 |
| Total atoms | 1758 |
| Protein/water | 1541/217 |
| Stereochemical ideality (r.m.s.d.) | |
| Bonds/angles (Å/°) | 0.006/1.02 |
| Mean B-factors (Å2) | |
| MC/SC/water | 13.8/19.9/28.5 |
| B-factor r.m.s.d. (Å2) | |
| MC/SC | 1.4/2.5 |
| Ramachandran analysis | |
| Favored/allowed (%) | 98.4/1.6 |
a Rsym = ΣhΣi|Ii(h) − 〈 l(h) 〉|/ΣhΣiIi(h) where Ii(h) is the integrated intensity of the ith reflection with the Miller Index h and 〈I(h)〉 is the average over Friedel and symmetry equivalents.
b R value = Σ(|Fobs| − k|Fcalc|)/Σ|Fobs|.
c Rfree is calculated using a 10% subset of the data that are removed randomly from the original data and excluded from refinement.