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 |