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 |