Table 1. Crystallographic data collection and refinement statistics.
| Data collection | Gp41FP-TM* |
|---|---|
| Space group | C 2 2 21 |
| Cell dimensions | |
| a, b, c (Å) | 96.75, 101.41, 234.42 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution (Å) | 48.38–3.8 (3.94–3.8) * |
| Unique reflexions | 11179 (631)* |
| Rmerge† | 0.23 (1.508)* |
| Rp.i.m ‡ | 0.081 (0.548) |
| I / σI | 4.75 (1.74) * |
| Completeness (%) | 78.01 (54.69) * |
| Multiplicity | 9.1 (9.6) * |
| CC (1/2) | 0.992 (0.628) * |
| Refinement | |
| Resolution (Å) | 48.38–3.8 (3.936–3.8)* |
| No. reflections | 9154 (630)* |
| Reflections used for Rfree§ | 550 (51)* |
| Rwork§ / Rfree** | 0.265/0.308 |
| No. atoms | |
| Protein | 4440 |
| Ligand/ion | 0 |
| Water | 0 |
| Wilson B (Å2) | 75.8 |
| Average B-factors (Å2) | |
| Overall | 91.76 |
| Protein | 91.76 |
| Ligand/ion | |
| Water | |
| R.m.s deviations | |
| Bond lengths (Å) | 0.003 |
| Bond angles (°) | 0.66 |
| Ramachandran Plot (%) | |
| Favored | 96.65 |
| Outliers | 0.37 |
| PDB ID | 7AEJ |
*Data collected from two crystals were used for structure determination.
The statistics are for data that were truncated by STARANISO to remove poorly measured reflections affected by anisotropy. Rmerge, Rp.i.m and multiplicity are calculated on unmerged data prior to STARANISO truncation. For comparison, after STARANISO truncation, Rmerge in the resolution shell 3.97 Å - 3.85 Å is 0.787.
† Parentheses refer to outer shell statistics.
‡ Rmerge = Σhkl Σi | Ihkl,i- < Ihkl > | / Σhkl ΣiIhkl,i, where Ihkl,i is the scaled intensity of the ith measurement of reflection h, k, l, and <Ihkl > is the average intensity for that reflection.
§ R p.i.m. = Σhkl √1/(n-1) Σi | Ihkl,i- < Ihkl > | / Σhkl ΣiIhkl,i,.
¶ Rwork = Σhkl | Fo - Fc | / Σhkl | Fo | x 100, where Fo and Fc are the observed and calculated structures factors.
** Rfree was calculated as for Rwork, but on a test set of 5% of the data excluded from refinement.