2Q6B
Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 32-ID |
| Synchrotron site | APS |
| Beamline | 32-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-02-09 |
| Detector | MAR CCD 165 mm |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.724, 133.186, 82.673 |
| Unit cell angles | 90.00, 92.63, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.22499 |
| Rwork | 0.224 |
| R-free | 0.25587 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.960 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.060 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.053 | 0.224 |
| Number of reflections | 112989 | |
| <I/σ(I)> | 16.71 | |
| Completeness [%] | 95.6 | 61.3 |
| Redundancy | 3.5 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | PEG 4000 21 % (w/v), TRIS (pH=8.5) 100 millimolar, Li2SO4 200 millimolar, DTT 50 millimolar , VAPOR DIFFUSION |
