Table 2. Data-collection, phasing and refinement statistics for VcDnaB·VcDciA·ADP:Mg2+ .
Values in parentheses are for the highest resolution shell.
| Native† | (Ta6Br12)2+ derivative‡ | |
|---|---|---|
| Data collection | ||
| Space group | H32 | H32 |
| a, b, c (Å) | 186.51, 186.51, 252.84 | 186.67, 186.67, 252.99 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| Wavelength (Å) | 0.984 | 1.254 |
| Resolution range (Å) | 48.3–2.9 (3.1–2.9) | 49.8–3.7 (3.8–3.7) |
| Before STARANISO | ||
| Measured/unique reflections | 651973/37637 | 423037/18409 |
| Spherical completeness (%) | 99.9 (99.9) | 99.1 (94.5) |
| Spherical anomalous completeness (%) | 98.6 (86.4) | |
| 〈I/σ(I)〉 | 7.9 (0.3) | 6.0 (0.5) |
| After STARANISO | ||
| Measured/unique reflections | 368086/21186 | 259130/11065 |
| Ellipsoidal completeness (%) | 94.1 (71.7) | 95.6 (97.0) |
| Ellipsoidal anomalous completeness (%) | 95.6 (94.7) | |
| 〈I/σ(I)〉 | 13.4 (1.6) | 12.6 (2.0) |
| R merge (%) | 19.6 (236.0) | 22.3 (213.9) |
| R p.i.m. (%) | 4.6 (54.1) | 4.7 (45.6) |
| Multiplicity | 17.4 (19.9) | 23.4 (22.3) |
| Anomalous multiplicity | 12.2 (11.6) | |
| CC1/2 | 0.999 (0.544) | 0.999 (0.671) |
| CCano | 0.899 (0.0) | |
| |DANO|/σ(DANO) | 1.588 (0.767) | |
| SAD phasing | ||
| No. of sites | 7 | |
| Overall FOM | 0.311 | |
| Overall FOM after density modification | 0.693 | |
| Refinement | ||
| Resolution range (Å) | 40.8–2.9 | |
| No. of work/test reflections | 20312/1229 | |
| R/R free (%) | 27.9/29.0 | |
| Geometry statistics | ||
| No. of atoms | ||
| Total | 9367 | |
| Protein | 9311 | |
| Ligand/ion | 56 | |
| Water | 0 | |
| R.m.s.d. from ideal values | ||
| Bond lengths (Å) | 0.005 | |
| Bond angles (°) | 0.72 | |
| Average B factors (Å2) | ||
| Overall | 125.3 | |
| Protein | 125.2 | |
| Ligand/ion | 131.4 | |
| Ramachandran plot | ||
| Most favored (%) | 96.6 | |
| Outliers (%) | 0.5 | |
| MolProbity score | 2.05 | |
†
Diffraction data were collected from one crystal which diffracted anisotropically to 2.88 Å resolution along 0.894a* − 0.447b*, to 2.88 Å resolution along b* and to 5.21 Å resolution along c*.
‡
Diffraction data collected were from one crystal which diffracted anisotropically to 3.43 Å resolution along 0.894a* − 0.447b*, to 3.43 Å resolution along b* and to 6.50 Å resolution along c*.