5TA4
Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-03-07 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 43 |
| Unit cell lengths | 47.797, 47.797, 64.504 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.200 - 1.500 |
| R-factor | 0.1785 |
| Rwork | 0.176 |
| R-free | 0.20620 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.121 |
| Data scaling software | d*TREK |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.200 | 19.200 | 1.550 |
| High resolution limit [Å] | 1.500 | 3.220 | 1.500 |
| Rmerge | 0.043 | 0.028 | 0.445 |
| Rmeas | 0.043 | ||
| Total number of observations | 105166 | ||
| Number of reflections | 23259 | ||
| <I/σ(I)> | 20.7 | 62.4 | 2.1 |
| Completeness [%] | 99.9 | 99.6 | 99.3 |
| Redundancy | 4.49 | 4.6 | 4.13 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 0.1 M Tris-HCl, pH 8.5 0.2 M potassium chloride 2.0 M ammonium sulfate |
