3UA1
Crystal structure of the cytochrome P4503A4-bromoergocryptine complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 103 |
| Detector technology | CCD |
| Collection date | 2010-11-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 77.670, 99.390, 131.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.898 - 2.150 |
| R-factor | 0.2236 |
| Rwork | 0.221 |
| R-free | 0.27790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tgn |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.584 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.898 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.059 | 0.532 |
| Number of reflections | 27255 | |
| <I/σ(I)> | 12.1 | 2.1 |
| Completeness [%] | 97.2 | 92.2 |
| Redundancy | 5.3 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH UNDER OIL | 6.4 | 293 | 2% tacsimate, 6% PEG3350, pH 6.4, MICROBATCH UNDER OIL, temperature 293K |
