Table 1.
Data collection and refinement statistics for PSAM-Ile5-sm1
| Data collection statistics | |
| Space group | P21 |
| Cell parameters | a=33.26 |
| b=54.71 | |
| c=66.50 | |
| β=99.91 | |
| Beamline | APS-23ID |
| Wavelength | 0.9795 Å |
| Resolution (Å) (highest resolution shell) a) | 50-1.1(1.14-1.10) |
| Completeness (%) | 97.8(86.2) |
| I/σ(I) | 19.25(2.88) |
| Rmerge b) | 0.053(0.318) |
| Average redundancy | 3.3(2.3) |
| Refinement statistics | |
| Resolution range (Å) | 20.0-1.1 |
| Reflections used (free) | 88420 (4669) |
| R factor c) | 0.155 |
| Rfree d) | 0.171 |
| RMS deviations | |
| Bonds (Å) | 0.008 |
| Angles (°) | 1.281 |
| No. protein residues | 246 |
| No. waters | 378 |
| Average B factor (Å2) | 9.82 |
| Ramachandran plot statistics | |
| Most favored (%) | 91.9 |
| Additionally allowed (%) | 8.1 |
| Generally allowed (%) | 0.0 |
a)
Highest resolution shell is shown in parenthesis.
b)
R-merge = ΣhklΣi| I(hkl)i - <I(hkl)> |/ΣhklΣi<I(hkl)i> over i observations of a reflection hkl.
c)
R-factor = Σ | |F(obs)| - |F(calc)| |/Σ|F(obs)|.
d)
Rfree is R with 5% of reflections sequestered before refinement.