3CDB
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 | 73.575, 173.484, 75.990 |
| Unit cell angles | 90.00, 118.68, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.300 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.153 |
| 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 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
| Rmerge | 0.063 | 0.030 | 0.324 |
| Number of reflections | 68943 | ||
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 92.8 | 98.4 | 64.4 |
| Redundancy | 3.1 | 3.3 | 2.3 |
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 |
