3EBS
Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in complex with Phenacetin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-06-28 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 70.850, 159.126, 103.993 |
Unit cell angles | 90.00, 92.08, 90.00 |
Refinement procedure
Resolution | 87.040 - 2.150 |
R-factor | 0.21409 |
Rwork | 0.211 |
R-free | 0.26947 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | CYP2A6 PDB Entry 1Z10 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.498 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 87.040 | 2.210 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.059 | 0.357 |
Number of reflections | 121786 | |
<I/σ(I)> | 1.6 | |
Completeness [%] | 97.8 | 97.5 |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 30% PEG 3350, 0.10 M Tris, 0.2 M Ammonium Sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |