3RI3
Actinorhodin Polyketide Ketoreductase Mutant P94L bound to NADPH and the Inhibitor Emodin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 105.089, 105.089, 123.650 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.505 - 2.292 |
| R-factor | 0.1834 |
| Rwork | 0.182 |
| R-free | 0.20790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2rhr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.410 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | PHENIX (1.7_650) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.330 |
| High resolution limit [Å] | 2.290 | 6.210 | 2.290 |
| Rmerge | 0.110 | 0.114 | 0.495 |
| Number of reflections | 35974 | ||
| <I/σ(I)> | 12 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 10.9 | 10.2 | 10.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | Sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
