3CCT
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 | 2003-04-19 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 73.940, 173.510, 76.400 |
Unit cell angles | 90.00, 119.18, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.120 |
R-factor | 0.2 |
Rwork | 0.196 |
R-free | 0.23600 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.251 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.085 | 0.062 | 0.248 |
Number of reflections | 86863 | ||
<I/σ(I)> | 11.8 | ||
Completeness [%] | 88.6 | 88 | 45.2 |
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 |