4LCM
Simvastatin Synthase (LOVD), from Aspergillus Terreus, LovD9 mutant (simh9014)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-07-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 1 |
| Unit cell lengths | 56.310, 83.940, 99.200 |
| Unit cell angles | 102.56, 89.02, 107.64 |
Refinement procedure
| Resolution | 19.660 - 3.190 |
| R-factor | 0.2099 |
| Rwork | 0.208 |
| R-free | 0.25200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hlc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.260 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.1.4) |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.660 | 3.270 | |
| High resolution limit [Å] | 3.190 | 14.250 | 3.190 |
| Rmerge | 0.175 | 0.029 | 0.679 |
| Number of reflections | 25955 | 162 | 1849 |
| <I/σ(I)> | 4.6 | 18.2 | 1 |
| Completeness [%] | 92.1 | 54 | 89.2 |
| Redundancy | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 18% PEG-3350, 0.1 M Bis-Tris pH 5.5, 0.2 M MgCl2, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
