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 |