3HLC
Simvastatin Synthase (LovD) from Aspergillus terreus, S5 mutant, unliganded
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 | 2008-10-29 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.154, 75.031, 131.621 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.450 - 2.000 |
| R-factor | 0.181 |
| Rwork | 0.180 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.199 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.450 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.053 | 0.429 |
| Number of reflections | 39600 | |
| <I/σ(I)> | 46.972 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 11.6 | 11.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 298 | 40% PEG 400, 0.1M HEPES pH 7.5, 0.25 M magnesium chloride, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K |
