3HLB
Simvastatin Synthase (LovD) from Aspergillus terreus, unliganded, selenomethionyl derivative
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 | 2008-06-23 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 209.475, 85.215, 104.047 |
| Unit cell angles | 90.00, 117.48, 90.00 |
Refinement procedure
| Resolution | 54.390 - 2.500 |
| R-factor | 0.25 |
| Rwork | 0.248 |
| R-free | 0.29000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hl9 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.995 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (1.3.2) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.390 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.143 | 0.489 |
| Number of reflections | 50258 | |
| <I/σ(I)> | 10.24 | 3 |
| Completeness [%] | 89.9 | 46.7 |
| Redundancy | 5.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 22% PEG 3350, 0.1M Bis-Tris pH 6.5, 0.25 M ammonium sulfate, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K |
