3HLG
Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with lovastatin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-29 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.042, 75.189, 131.696 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.420 - 2.010 |
| R-factor | 0.163 |
| Rwork | 0.162 |
| R-free | 0.18900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3hlf |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.193 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.119 | 0.411 |
| Number of reflections | 39042 | |
| <I/σ(I)> | 13.333 | |
| Completeness [%] | 98.5 | 99.5 |
| Redundancy | 6.4 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 298 | 15% PEG MME 550, 0.1M HEPES pH 8.0, 0.1 M magnesium chloride, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K |
