3CD0
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 | 2003-07-10 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 73.681, 173.957, 76.399 |
Unit cell angles | 90.00, 119.06, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.400 |
R-factor | 0.192 |
Rwork | 0.190 |
R-free | 0.23800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.083 |
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] | 2.400 | 5.170 | 2.400 |
Rmerge | 0.060 | 0.029 | 0.252 |
Number of reflections | 64140 | ||
<I/σ(I)> | 10.4 | ||
Completeness [%] | 97.9 | 99.9 | 86.9 |
Redundancy | 4.4 | 4.6 | 3.8 |
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 |