TABLE 1.
Data collection and refinement statistics
| VLRB.aGPA.23−TFα | VLRB.aGPA.23−BG-H | |
|---|---|---|
| Data collection | ||
| Space group | P1211 | P1 |
| Unit cell (Å) (º) | a = 56.68, b = 68.68, c = 99.92, α = γ = 90.00, β = 93.58 | a = 57.71, b = 62.78, c = 63.37, α = 72.03, β = 71.39, γ = 84.35 |
| Resolution range (Å)a | 33.66–2.20 (2.28–2.20) | 59.72–1.70 (1.76–1.70) |
| Unique reflectionsa | 38816 (3744) | 82662 (7776) |
| Completeness (%)a | 99.1 (95.8) | 93.3 (87.8) |
| I/ σIa | 23.3 (6.3) | 12.4 (3.3) |
| Rmerge (%)a,b | 9.3 (20.9) | 6.9 (20.5) |
| Average redundancya | 6.31 (4.74) | 3.95 (3.90) |
| Refinement statistics | ||
| Resolution range (Å) | 33.66–2.20 | 59.72–1.70 |
| Rwork/Rfree (%)c | 20.1/25.1 | 20.6/24.7 |
| No. reflections | 36760 | 78270 |
| Number of protein atoms | 6656 | 6642 |
| Number of ligand atoms | 81 | 48 |
| Number of water atoms | 281 | 384 |
| Root mean squared deviation from ideality | ||
| Bond lengths (Å) (º) | 0.018 | 0.028 |
| Bond angles (º) | 1.657 | 2.220 |
| Mean B-factors (Å2) | 28.6 | 22.4 |
| Ramachandran plot statistics | ||
| Most favored (%) | 96.2 | 96.8 |
| Additionally allowed (%) | 3.8 | 3.2 |
| Outliers (%) | 0 | 0 |
a Values in parentheses refer to the highest resolution shell.
b Rmerge = Σ|Ij − 〈I〉|/ΣIj, where Ij is the intensity of an individual reflection, and 〈I〉 is the average intensity of that reflection.
c Rwork = Σ‖Fo| − |Fc‖/Σ|Fo|, where Fc is the calculated structure factor. Rfree is as for Rwork but calculated for a randomly selected 5.0% of reflections not included in the refinement.