Table 1.
Crystallographic data and refinement statistics table
| Data collection | |||
| Dataset | Paddle chimera–SeMet CTX | Paddle chimera–Lys27Met CTX | Paddle chimera–CTX in CsCl |
| Space group | P4212 | P4212 | P4212 |
| Cell constants (Å) | a = b = 144.200; c = 283.608 | a = b = 144.842; c = 283.938 | a = b = 145.434; c = 285.591 |
| α = β = γ = 90° | α = β = γ = 90° | α = β = γ = 90° | |
| Source | BNL X29 | BNL X29 | BNL X29 |
| Wavelength (Å) | 0.9791 | 1.075 | 1.075 |
| Resolution (Å) | 2.5 | 2.54 | 2.56 |
| Unique reflections | 99,907 | 97,913 | 98,762 |
| <I>/<σI>* | 29.4(2.59–2.50/1.9) | 18.4 (2.58–2.54/2.2) | 13 (2.60–2.56/1.04) |
| Redundancy* | 6.9 (2.59–2.50/2.3) | 7.3 (2.58–2.54/6.0) | 7.1 (2.60–2.56/5.3) |
| Completeness (%)* | 96.1 (2.59–2.50/71.1) | 96.7 (2.58–2.54/32.8) | 99.3 (2.60–2.56/87.6) |
| Rmerge (%)* | 5.9 (2.59–2.50/39.8) | 8.6 (2.58–2.54/73.2) | 9.5 (2.60–2.56/>100) |
| Model Refinement | |||
| Resolution (Å) | 50–2.5 | 50–2.54 | 50–2.56 |
| Reflections (free set) | 96,658 (4605) | 93,308 (4406) | 91,104 (4292) |
| Rwork/Rfree (%) | 21.1/23.6 | 21.0/23.4 | 23.7/26.2 |
| RMSD bond lengths (Å) | 0.006 | 0.007 | 0.007 |
| RMSD bond angles (°) | 1.09 | 1.249 | 1.299 |
| Mean B-factor (Å2) | 73.09 | 75.07 | 72.11 |
| Ramachandran plot | |||
| Allowed (%) | 99.5 | 99.4 | 99.4 |
| Disallowed (%) | 0.5 | 0.6 | 0.6 |
*
Numbers in parentheses represent the resolution range of the highest resolution shell followed by the value of the parameter for the highest resolution shell.