6CSB
V308E mutant of cytochrome P450 2D6 complexed with thioridazine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-10-10 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.738, 191.999, 250.460 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.470 - 2.394 |
R-factor | 0.1948 |
Rwork | 0.193 |
R-free | 0.22920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tbg |
RMSD bond length | 0.008 |
RMSD bond angle | 1.024 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 152.780 | 2.440 |
High resolution limit [Å] | 2.394 | 2.400 |
Rmerge | 0.089 | 0.635 |
Number of reflections | 105941 | |
<I/σ(I)> | 19.4 | 2.1 |
Completeness [%] | 95.5 | |
Redundancy | 6.1 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | mixing 1.5 ul of the protein solution, 0.25 ul 70 mM HEGA-10, and 0.3 ul of the reservoir solution containing 10-20% of PEG 400, 0.1 M cacodylate, pH 7.0, 2 mM ZnSO4, and 200 mM MgAc2 |