3PM0
Structural Characterization of the Complex between Alpha-Naphthoflavone and Human Cytochrome P450 1B1 (CYP1B1)
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 | 2009-08-02 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97945 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 84.170, 103.980, 62.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.500 - 2.700 |
| R-factor | 0.236 |
| Rwork | 0.235 |
| R-free | 0.27800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | CNS (1.21) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.500 | 2.850 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.110 | 0.438 |
| Number of reflections | 15741 | |
| <I/σ(I)> | 5.7 | 1.7 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 7.3 | 7.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 298 | PEG-3350, ammonium dibasic citrate, potassium phosphate, NaCl, glycerol, beta-mercaptoethanol, alpha-naphthoflavone, CHAPS, pH 5.1, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
