4WNU
Human Cytochrome P450 2D6 Quinidine 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 | 2011-07-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.097173 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.340, 192.114, 250.749 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.038 - 2.260 |
R-factor | 0.1918 |
Rwork | 0.190 |
R-free | 0.23180 |
Starting model (for MR) | 3tbg |
RMSD bond length | 0.008 |
RMSD bond angle | 1.050 |
Data scaling software | Aimless (0.2.17) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.720 | 38.720 | 2.300 |
High resolution limit [Å] | 2.260 | 12.380 | 2.260 |
Rmerge | 0.056 | 0.040 | 0.391 |
Rpim | 0.032 | 0.026 | 0.214 |
Total number of observations | 535220 | 3081 | 27521 |
Number of reflections | 128917 | ||
<I/σ(I)> | 17.3 | 35.3 | 4 |
Completeness [%] | 98.7 | 94.3 | 99.8 |
Redundancy | 4.2 | 3.5 | 4.3 |
CC(1/2) | 0.998 | 0.996 | 0.921 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG3350, SODIUM ACETATE, SODIUM CACODYLATE, POTASSIUM PHOSPHATE, SODIUM CHLORIDE, ZINC CHLORIDE, GLYCEROL, BETA-MERCAPTOETHANOL, THIORIDAZINE, HEGA-10, FACIAL AMPHIPHILE 231_CHOL. Quinidine was added to the mother liquor after crystallization of the P450 2D6 thiordidazine complex. |