3HLF
Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with simvastatin
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 |
| Wavelength(s) | 0.9717 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.470, 75.066, 131.819 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.510 - 2.000 |
| R-factor | 0.178 |
| Rwork | 0.176 |
| R-free | 0.20900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3hle |
| 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 | 0.067 | 0.350 |
| Number of reflections | 38976 | |
| <I/σ(I)> | 19.538 | 3.9 |
| Completeness [%] | 97.7 | 99.6 |
| Redundancy | 4.9 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 20% PEG MME 550, 0.1M HEPES pH 8.0, 0.05 M magnesium chloride, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K |
