2Q6C
Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-04-19 |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.816, 135.367, 83.121 |
| Unit cell angles | 90.00, 97.02, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.21917 |
| Rwork | 0.217 |
| R-free | 0.25158 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.075 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.054 | 0.033 | 0.319 |
| Number of reflections | 116834 | ||
| <I/σ(I)> | 12.9 | ||
| Completeness [%] | 95.4 | 99.3 | 85.3 |
| Redundancy | 3.7 | 3.8 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | VAPOR DIFFUSION |
