Table 4. X-ray Crystallographic Data and Refinement Data Statistics for V30M-TTR in Complex with Selected Compounds.
| 4 | 7 | 20 | |
|---|---|---|---|
| Crystal data | |||
| beamline | PF-17A | PF-AR-NE3A | SLS-X06SA |
| wavelength (Å) | 1.70 | 1.00 | 1.00 |
| resolution range (Å) | 42.97–1.80 (1.87–1.80) | 42.64–1.70 (1.76–1.70) | 38.58–1.51 (1.56–1.51) |
| space group | P21212 | P21212 | P21212 |
| unit-cell parameters a, b, and c (Å) | 43.3, 85.9, 63.9 | 43.5, 85.3, 63.8 | 43.2, 85.5, 63.7 |
| observed reflections | 188,835 (17,083) | 200,826 (16,814) | 345,560 (33,840) |
| unique reflections | 22,569 (2123) | 26,271 (2445) | 37,996 (3698) |
| completeness (%) | 99.15 (95.46) | 97.27 (92.58) | 99.80 (99.09) |
| Rmeas (%) | 8.4 (61) | 11.6 (55.8) | 5.4 (98.6) |
| Rpim (%) | 2.8 (20.9) | 4 (21.3) | 1.8 (32.3) |
| redundancy | 8.37 (8.05) | 7.64 (6.88) | 9.09 (9.15) |
| I/sigma(I) | 16.2 (3.7) | 13.7 (5.5) | 20.8 (2.1) |
| CC1/2 | 0.998 (0.939) | 0.995 (0.896) | 0.999 (0.798) |
| Refinement data | |||
| R, Rfree (%) | 18.7, 21.4 | 20.3, 23.1 | 18.9, 21.3 |
| RMSD bonds and angles (Å and °) | 0.009, 1.16 | 0.008, 1.06 | 0.008, 0.99 |
| average B-factor protein, water, and inhibitor (Å2) | 32.4, 40.2, 32.2 | 21.5, 30.4, 15.9 | 26.3, 36, 29.1 |
| Ramachandran plot favored, allowed, and disallowed (%) | 97.8, 2.2 | 98.7, 1.3 | 98.2, 1.8 |
| PDB code | 8WGS | 8WGT | 8WGU |