3CD5
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 | 2003-08-07 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 73.041, 173.178, 75.962 |
Unit cell angles | 90.00, 118.76, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.390 |
R-factor | 0.201 |
Rwork | 0.198 |
R-free | 0.27300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.006 |
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 | 2.490 |
High resolution limit [Å] | 2.390 | 5.170 | 2.400 |
Rmerge | 0.062 | 0.039 | 0.166 |
Number of reflections | 39761 | ||
<I/σ(I)> | 12.4 | ||
Completeness [%] | 60.8 | 65.4 | 45.2 |
Redundancy | 1.7 | 1.7 | 1.6 |
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 |