3HLD
Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant complex with monacolin J acid
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 | 58.543, 75.192, 133.506 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.010 - 2.000 |
R-factor | 0.18044 |
Rwork | 0.179 |
R-free | 0.21339 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3hlc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.214 |
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 | 0.123 | 0.397 |
Number of reflections | 40428 | |
<I/σ(I)> | 12.977 | |
Completeness [%] | 99.8 | 100 |
Redundancy | 6.2 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 298 | 16% PEG 3350, 0.1M Bis-Tris pH 6.5, 0.1 M magnesium formate, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K |