3CDA
Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-BM |
Synchrotron site | APS |
Beamline | 17-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-06-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.611, 172.249, 75.620 |
Unit cell angles | 90.00, 118.04, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.070 |
R-factor | 0.214 |
Rwork | 0.213 |
R-free | 0.25700 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.196 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.150 |
High resolution limit [Å] | 2.070 | 4.480 | 2.080 |
Rmerge | 0.066 | 0.051 | 0.199 |
Number of reflections | 90237 | ||
<I/σ(I)> | 13 | ||
Completeness [%] | 90.7 | 95 | 78.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | protein 15-20 mg/ml, Ligand (saturated),PEG 4000, MgCl2 0.2M, Tris-HCL pH8 0.1M, 7-10 days, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |