2Q1L
Design and Synthesis of Pyrrole-based, Hepatoselective 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 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.732, 176.958, 76.735 |
| Unit cell angles | 90.00, 118.83, 90.00 |
Refinement procedure
| Resolution | 29.490 - 2.050 |
| R-factor | 0.225 |
| Rwork | 0.223 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.177 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.130 |
| High resolution limit [Å] | 2.050 | 4.430 | 2.050 |
| Rmerge | 0.081 | 0.057 | 0.283 |
| Number of reflections | 79035 | ||
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 73.6 | 92.6 | 68.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
