3T3Q
Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in complex with Pilocarpine
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 | 70.952, 159.836, 103.855 |
| Unit cell angles | 90.00, 91.79, 90.00 |
Refinement procedure
| Resolution | 63.320 - 2.100 |
| R-factor | 0.21365 |
| Rwork | 0.211 |
| R-free | 0.25707 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Structure of CYP2A6 PDB 1Z10 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.182 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER (MR) |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.040 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.075 | 0.400 |
| Number of reflections | 126622 | |
| <I/σ(I)> | 9.3 | 1.4 |
| Completeness [%] | 94.3 | 96 |
| Redundancy | 2.4 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 30% PEG 3350, 0.100 M Tris, pH 8.5, and 0.200 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
