Table 1.
Statistics from the crystallographic analysis
| Crystal | H263C/R115L | H341C/R115L | F337A/R115L |
|---|---|---|---|
| Space group: | P212121 | P212121 | P212121 |
| a | 93.42 | 94.05 | 88.69 |
| b | 87.73 | 97.61 | 94.05 |
| c | 109.58 | 110.63 | 113.27 |
| Data analysis: | |||
| Wavelength (Å): | 1.5418 | 1.5418 | 1.0000 |
| Phi step (°): | 1.0 | 1.0 | 0.5 |
| Total Rotation (°): | 360 | 360 | 200 |
| Data processing: | HKL 1.9.1 | HKL 1.9.1 | HKL2000 |
| R-sym: | 0.065 | 0.068 | 0.048 |
| Refinement statistics: | |||
| Program | CNS 1.0 | CNS 1.0 | REFMAC 5.4 |
| Resolution (Å): | 19.90 − 2.20 | 18.08 − 2.20 | 43.44 − 2.35 |
| Completeness* (%): | 96.3 (90.1) | 87.8 (56.9) | 96.36 (97.9) |
| Rcryst* | 0.209 (0.242) | 0.210 (0.222) | 0.195 (0.200) |
| Rfree* | 0.240 (0.272) | 0.245 (0.290) | 0.253 (0.309) |
| R.M.S. Deviations from ideality | |||
| Bond lengths (Å): | 0.005 | 0.006 | 0.016 |
| Bond angles (°): | 1.2 | 1.2 | 1.8 |
| Ramachandran analysis(32)** | |||
| Most favored (%) | 92.0 (99.7) | 92.8 (99.3) | 91.3 (99.7) |
| Disallowed (%) | 0.3 | 0.3 | 0.3 |
| Final model: | |||
| Residues | 65−423 | 65−423 | 65−423 |
| Solvent atoms | 308 | 426 | 342 |
| Detergent molecules | 3 | 3 | 3 |
| Cα Deviations*** (Å) | 0.210 | 0.221 | 0.261 |
| PDB ID | 2PO5 | 2PO7 | 2PNJ |
*
outer shell values in parentheses
**
PROCHECK percent in all allowed regions shown in parentheses
***
R.M.S. Deviations (Cα) between 1HRK structure and variant structure