Table 2. X-ray diffraction data-collection, structure-determination and refinement statistics for Hjc_15-6.
Values in parentheses are for the highest resolution shell.
| Protein | SeMet Hjc_15-6 | Native Hjc_15-6 |
|---|---|---|
| PDB code | 7bgs | 7bnx |
| Data collection† | ||
| Space group | C2221 | C2221 |
| a, b, c (Å) | 97.58, 103.71, 84.85 | 96.71, 104.17, 84.86 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 30–2.50 (2.60–2.50) | 29–2.55 (2.66–2.55) |
| R merge | 0.111 (1.735) | 0.067 (0.698) |
| R p.i.m. | 0.027 (0.560) | 0.009 (0.186) |
| CC1/2 | 0.999 (0.631) | 1.000 (0.953) |
| 〈I/σ(I)〉 | 18.2 (1.1) | 47.2 (2.9) |
| Completeness (%) | 99.9 (100.0) | 99.8 (98.7) |
| Multiplicity | 16.7 (10.3) | 50.9 (12.7) |
| No. of Se sites | 8 | |
| FOM (CRANK2) | 0.59 | |
| Refinement | ||
| No. of unique reflections | 15236 | 14269 |
| R work/R free ‡ | 0.236/0.258 | 0.230/0.254 |
| No. of atoms | ||
| Protein chains A/B | 961/1025 | 952/1006 |
| Sulfates/water | 40/37 | 40/32 |
| B factors (Å2) | ||
| Protein chains A/B | 91.9/95.2 | 90.9/89.5 |
| Sulfates/water | 100.0/67.9 | 98.8/66.2 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.009 | 0.009 |
| Bond angles (°) | 2.0 | 0.97 |
| Ramachandran statistics (%) | ||
| Favoured | 97.0 | 96.6 |
| Allowed | 3.0 | 2.6 |
| Disallowed | 0.0 | 0.4 |
| MolProbity score | 1.68 [99th percentile] | 1.80 [99th percentile] |
| Clashscore | 5.29 [99th percentile] | 5.15 [99th percentile] |
†
Two crystals were used for the SeMet Hjc_15-6 data and one crystal was used for the native data.
‡
5% of the data were used for the R free set.