3TDA
Competitive replacement of thioridazine by prinomastat in crystals of cytochrome P450 2D6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-17 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.050, 192.740, 247.460 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.040 - 2.670 |
| R-factor | 0.217 |
| Rwork | 0.217 |
| R-free | 0.25500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qm4 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.300 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | CNS (1.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.186 | 2.810 |
| High resolution limit [Å] | 2.668 | 2.670 |
| Rmerge | 0.063 | 0.246 |
| Number of reflections | 79005 | |
| <I/σ(I)> | 6.3 | 2.8 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 3.9 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | PEG3350, sodium acetate, sodium cacodylate, potassium phosphate, sodium chloride, zinc chloride, glycerol, beta-mercaptoethanol, prinomastat, thioridazine, HEGA-10, facial amphiphile 231_CHOL, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, prinomastat was added after protein crystallization |
