Table 1.
Data collection and refinement statistics/PDB code 4EB4. Values in parentheses are for the highest resolution shell.
| Data collection | |
| Space group | P212121 |
| Cell dimensions |
a = 101.80 Å, b = 114.22 Å, c = 123.65 Å α = β = γ = 90° |
| Beamline | Bessy 14.1 |
| Wavelength [Å] | 0.918 |
| Resolution [Å] | 20.04–1.74 (1.76–1.74) |
| R merge* | 0.054 (0.556) |
| Unique reflections | 148229 |
| Completeness [%] | 99.9 (100) |
| Redundancy | 3.6 (3.5) |
| 〈I/σ(I)〉 | 21 |
|
| |
| Refinement | |
| Resolution [Å] | 1.74 (1.78–1.74) |
| Number of reflections | 148148 (9725) |
| R** | 0.19 (0.31) |
| R free*** | 0.24 (37) |
| Average B factor [Å2]: | |
| Overall | 31 |
| Polypeptide chain A | 24 |
| Polypeptide chain B | 24 |
| Polypeptide chain C | 35 |
| Polypeptide chain D | 36 |
|
| |
| RMS deviations from ideal values for refined atoms | |
| Bond lengths [Å] | 0.022 |
| Bond angles [°] | 1.967 |
|
| |
| Ramachandran's plot assignments | |
| The most favored | 936 (92.0%) |
| Additionally allowed | 77 (7.6%) |
| Generously allowed | 4 (0.4%) |
| Disallowed | 0 (0.0%) |
*R merge = ∑hkl∑i|I i(hkl) − 〈I(hkl)〉|/∑hkl∑i I i(hkl), where I i(hkl) is the integrated intensity of a given reflection and 〈I(hkl)〉 is the mean intensity of multiple corresponding symmetry-related reflections.
**R = ∑hkl||F obs| − |F calc||/∑hkl|F obs|, where F obs and F calc are the observed and calculated structure factors, respectively.
***R free is R calculated using a randomly chosen 1000 reflections that were excluded from the refinement.