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 |