Table 1.
Crystallographic data processing and refinement statistics. Values in parentheses are for the highest resolution shell. Rfactor= Σhkl||Fobs| - |Fcalc||/Σhkl|Fobs|. Rfree is the cross-validation R factor computed for the test set of 5% of unique reflections. CC1/2 is the Pearson correlation coefficient between the average intensities of two subsets containing randomly selected halves of the measurements for each unique reflection (Karplus and Diederichs, 2012). Ramachandran analysis was performed with MolProbity (Lovell et al., 2003) and the Z-Score was calculated by WHAT_CHECK(Hooft et al., 1996).
| Protein | apo-LabA47-496 J99 |
|---|---|
| PDB ID | 6GMM |
| Data collection | |
| Space group | P41212 |
| Cell dimensions | |
| a, b, c (Å) | 59.857, 59.857, 264.744 |
| α, β, γ (°) | 90.0, 90.0, 90.0 |
| Resolution (Å) | 50.00–2.06 (2.09–2.06) |
| Rmerge | 0.242 (1.516) |
| Rmeas | 0.252 (1.590) |
| Rpim | 0.072 (0.372) |
| I/σI | 8.1 (1.9) |
| CC1/2 | 0.999 (0.599) |
| Completeness (%) | 99.9 (98.9) |
| Redundancy | 12.3 (11.0) |
| Refinement | |
| Resolution (Å) | 50.00–2.06 |
| No. reflections | 384040 |
| No. unique reflections | 31169 |
| Rwork/Rfree | 0.2055/0.2518 |
| No. atoms | |
| Protein | 3229 |
| Water | 173 |
| B-factors (Å2) | |
| Protein | 36.59 |
| Water | 31.02 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.0101 |
| Bond angles (°) | 1.09 |
| Ramachandran analysis | |
| Favoured | 97.89% (418 residues) |
| Allowed | 2.13% (9 residues) |
| Outliers | 0% (0 residues) |
| Z-score | −0.916 |