4WNW
Human Cytochrome P450 2D6 Thioridazine Complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97964 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 194.190, 55.349, 145.223 |
| Unit cell angles | 90.00, 134.19, 90.00 |
Refinement procedure
| Resolution | 32.978 - 3.299 |
| R-factor | 0.2445 |
| Rwork | 0.242 |
| R-free | 0.28680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qm4 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.884 |
| Data scaling software | SCALA (3.3.16) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 33.102 | 33.102 | 3.480 |
| High resolution limit [Å] | 3.298 | 10.430 | 3.300 |
| Rmerge | 0.026 | 0.491 | |
| Rmeas | 0.128 | ||
| Rpim | 0.066 | 0.016 | 0.297 |
| Total number of observations | 62718 | 1937 | 8989 |
| Number of reflections | 16994 | ||
| <I/σ(I)> | 11.5 | 38.3 | 2.7 |
| Completeness [%] | 99.6 | 96.8 | 98.4 |
| Redundancy | 3.7 | 3.4 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG-3350,ammonium sulphate,sodium cacodylate,potassium phosphate,NaCl,glycerol,beta-mercaptoethanol,prinomastat,HEGA-10,CHAPS |
