Table 1. Crystal data and model statistics from both constrained and restrained refinement.
For reflection statistics, the highest resolution shell values are indicated in parenthesis. For B factor statistics, values for particles 1 and 2, respectively, are in parenthesis.
| Crystal data | |
|---|---|
| Space Group | P21 |
| Unit Cell Dimensions (Å, °) | a= 411.74, b= 403.90, c= 412.46, β = 89.65 |
| Z | 4 |
| No. observations | 17,212,205 |
| No. unique reflections | 2,279,719 |
| Crystal mosaicity (°) | 0.373-0.544 |
| Resolution range (Å) | 50.01-2.71 (2.81-2.71) |
| Completeness (%) | 63.0 (4.9) |
| Rmerge | 0.136 (0.346) |
| I/σ(I) | 6.8 (2.5) |
| Redundancy | 7.55 (3.14) |
| Model statistics | constrained model | restrained model |
|---|---|---|
| Resolution Range (Å) | 50 - 3 (3.14 - 3.00) | 50 – 2.9 (3.00-2.90) |
| Sigma cut-off | 0 | 0 |
| R-factor | 0.3395 (0.4675) | 0.2514 (0.4947) |
| R-free | 0.3420 (0.4681) | 0.2850 (0.4988) |
| Number of reflections | ||
| working set | 1,932,101 (108,109) | 1,995,520(66,059) |
| test set | 215,045 (12,121) | 221,945 (7,210) |
| Particle centers-particle 1 | 102.243, 0.636, 1.038 | 102.242, -0.308, 1.048 |
| -particle 2 | 104.217, 203.708, 206.702 | 104.187, 202.789, 206.668 |
| Total number of atoms from | ||
| Protein | ||
| A subunits (aa 54-238) | 1,427 | 171,120 |
| B subunits (aa 50-238) | 1,452 | 174,120 |
| C subunits (aa 22-238) | 1,675 | 200,880 |
| Ca2+ ions | 1 | 120 |
| Nucleotide | 269 | 30,240 |
| Average B factor (Å2) | ||
| Protein | ||
| A subunits | 62.69 | 62.5 (53.1 & 71.9) |
| B subunits | 57.96 | 59.6 (50.9 & 68.2) |
| C subunits | 70.86 | 64.9 (56.5 & 73.2) |
| Ca2+ ions | 16.25 | 97.4 (89.7 & 105.1) |
| Nucleotide | 152.79 (12 nucleotides) | 218.3 (212.8 & 223.8) |
| R.m.s. deviations | ||
| Bonds (Å) | 0.0104 | 0.0087 |
| Angles (°) | 1.746 | 1.409 |
| Ramachandran plot | ||
| Most favored (%) | 359 (72.2) | 48,605 (81.5) |
| Allowed (%) | 129 (25.9) | 11,031 (18.5) |
| Disallowed (%) | 9 (1.8) | 4 (0.00) |