Table 1.
Data collection and refinement statistics.
| B4 | B4a | B13 | B13a | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P21212 | P21 | P21 | P1 |
| Cell dimensions | ||||
| a, b, c (Å) | 78.4, 135.1, 42.1 | 42.4, 86.0, 165.0 | 87.9, 132.5, 118.2 | 43.4, 76.3, 130.0 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 98.6, 90.0 | 90.0, 102.9, 90.0 | 89.7, 87.4, 88.6 |
| Resolution (Å) | 67.8–1.90 (1.95–1.90)a | 76.1–2.15 (2.29–2.15) | 85.7–2.12 (2.16–2.12) | 65.9–2.62 (2.67–2.62) |
| Rmerge | 0.116 (0.922) | 0.094 (–) | 0.128 (–) | 0.044 (0.782) |
| I / σI | 14.4 (2.2) | 10.3 (1.0) | 8.6 (1.8) | 13.8 (1.4) |
| Completeness (%) | 99.2(98.0) | 95.7 (72.4) | 99.2 (97.6) | 98.2 (98.1) |
| Redundancy | 23.5 (10.9) | 6.1 (3.7) | 6.8 (6.0) | 3.5 (3.6) |
| CC1/2 | –/–b | 1.0 (0.55) | 1.0 (0.58) | 1.0 (0.52) |
| Refinement | ||||
| Resolution (Å) | 67.7–1.92 | 76.1–2.15 | 85.7–2.12 | 65.9–2.62 |
| No. reflections | 33138 (1723) | 58184 (2912) | 140485 (7327) | 46980 (2230) |
| Rwork/Rfree | 0.229/0.277 | 0.213/0.235 | 0.256/0.276 | 0.237/0.274 |
| No. atoms: | ||||
| Protein | 2943 | 6452 | 19565 | 13125 |
| Water | 59 | 321 | 1396 | 53 |
| B-factors: | ||||
| Protein | 75 | 59 | 23 | 96 |
| Water | 53 | 51 | 39 | 60 |
| R.m.s. deviations: | ||||
| Bond lengths (Å) | 0.016 | 0.005 | 0.010 | 0.012 |
| Bond angles (°) | 1.8 | 0.8 | 1.4 | 1.6 |
a
Values in parentheses are for highest-resolution shell.
b
CC50 was not incorporated in the data processing programs used for this data set.