4WNT
Human Cytochrome P450 2D6 Ajmalicine 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 2 |
Unit cell lengths | 57.310, 126.810, 191.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.667 - 2.600 |
R-factor | 0.1938 |
Rwork | 0.192 |
R-free | 0.23660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tda |
RMSD bond length | 0.009 |
RMSD bond angle | 1.135 |
Data scaling software | SCALA (3.3.16) |
Refinement software | PHENIX (1.9) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.012 | 45.865 | 2.740 |
High resolution limit [Å] | 2.600 | 8.220 | 2.600 |
Rmerge | 0.073 | 0.024 | 0.491 |
Rmeas | 0.087 | ||
Rpim | 0.047 | 0.016 | 0.313 |
Total number of observations | 138204 | 4491 | 19473 |
Number of reflections | 42976 | ||
<I/σ(I)> | 10.8 | 26.5 | 2.6 |
Completeness [%] | 98.0 | 97.9 | 96.6 |
Redundancy | 3.2 | 3 | 3.2 |
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. Ajmalicine was added to the mother liquor after crystallization of the P450 2D6 thiordidazine complex. |