Table 1.
X-ray diffraction data processing and refinement statistics.
| Parameter | pSLA-1*13:01RW12 |
|---|---|
| Data collection | |
| Space group | P1211 |
| Unit cell parameters (Å) | 95.17, 44.24, 199.63 90.00, 90.03, 90.00 |
| Resolution range (Å) | 99.81-2.16 (2.28-2.16) |
| Total reflections | 482,111 |
| Unique reflections | 87,860 |
| R merge (%) b | 17.6 (32.6) |
| Avg I/σ(I) | 6.0 (3.7) |
| Completeness (%) | 97.1 |
| Redundancy | 5.5 (5.1) |
| Refinement | |
| Resolution (Å) | 30.00-2.50 |
| No.reflections | 55,584 |
| R factor (%) c | 24.67 |
| R free (%) | 28.52 |
| R M S.Deviations | |
| Bonds (Å) | 0.007 |
| Angles (°) | 1.254 |
| Average B factor | 44.530 |
| Ramachandran plot quality | |
| Most favored region (%) | 94.02 |
| Allowed region (%) | 5.98 |
| Disallowed region (%) | 0.00 |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge = ΣhklΣi|Ii(hkl) – 〈I(hkl)〉|/ΣhklΣi Ii(hkl), where Ii(hkl) is the observed intensity and 〈I(hkl)〉is the average intensity from multiple measurements.
c
R=Σhkl|| Fobs | – k | Fcalc | |Σhkl| Fobs|, where Rfree is calculated for a randomly chosen 5% of reflections and Rwork is calculated for the remaining 95% of reflections used for structure refinement.