3CCZ
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-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-06-09 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.862, 135.655, 83.148 |
Unit cell angles | 90.00, 97.16, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.700 |
R-factor | 0.233 |
Rwork | 0.232 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.860 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.760 |
High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
Rmerge | 0.041 | 0.038 | 0.116 |
Number of reflections | 187138 | ||
<I/σ(I)> | 26.4 | ||
Completeness [%] | 93.6 | 90.1 | 66.9 |
Redundancy | 3.7 | 3.6 | 3.1 |
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 |