3A50
Structure of cytochrome P450 Vdh mutant (Vdh-K1) obtained by directed evolution with bound vitamin D3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-21 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.384, 172.266, 189.063 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.090 - 2.050 |
| R-factor | 0.20308 |
| Rwork | 0.201 |
| R-free | 0.23955 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a4g |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.500 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.107 | 0.540 |
| Number of reflections | 158815 | |
| <I/σ(I)> | 26.9 | 2.9 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 7.4 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 0.1M calcium acetate, 12% PEG3350, pH7.5, VAPOR DIFFUSION, HANGING DROP |
