Table 1.
Data collection and refinement statistics.
| Data collection | |
|---|---|
| PDB ID | 8GN9 |
| Wavelength (Å) | 0.98000 |
| Space group | P41212 |
| Cell dimensions | |
| a, b, c (Å) | 28.01, 28.01, 240.63 |
| Resolution range (Å) | 20.00–2.50 (2.64–2.50)a |
| No. of observed reflections | 40,442 |
| No. of unique reflections | 3909 (536) |
| Rmerge (I)b | 0.140 (0.311) |
| Completeness | 0.997 (1.000) |
| CC1/2c | 0.995 (0.951) |
| Average I/σ | 10.6 (6.8) |
| Wilson B-factor (Å2) | 31.3 |
| Refinement | |
| Resolution range (Å) | 19.81–2.50 |
| Completeness | 0.994 |
| No. of reflections used | 3443 |
| Rd/Rfreee | 0.215/0.278 |
| No. of non-hydrogen atoms | |
| Protein | 840 |
| Solvent | 22 |
| Average B factors (Å2) | |
| Protein | 45.5 |
| Solvent | 38.7 |
| R.m.s. deviations from ideality | |
| Bond lengths (Å) | 0.007 |
| Bond angles (°) | 1.381 |
| Ramachandran plotf (%) | |
| Favored region | 93.3 |
| Allowed region | 6.7 |
| Outlier region | 0 |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge (I) = ΣhklΣj | Ij (hkl) − <I (hkl)> |/ΣhklΣjIj (hkl), where Ij (hkl) is the intensity of an individual reflection and <I (hkl)> is the mean intensity of that reflection.
c
CC1/2 is Pearson's correlation coefficient between the measured intensities of two randomly assigned half-subsets of reflections in the overall dataset.
d
R = Σhkl | |Fobs| − |Fcalc| |/Σhkl |Fobs|, where |Fobs| and |Fcalc| are the observed and calculated structure factor amplitudes, respectively.
e
Rfree is calculated for 10% of the reflections randomly excluded from refinement.
f
Values were calculated with MolProbity [32].