3WEC
Structure of P450 RauA (CYP1050A1) complexed with a biosynthetic intermediate of aurachin RE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.460, 100.040, 52.290 |
| Unit cell angles | 90.00, 108.72, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.190 |
| R-factor | 0.21638 |
| Rwork | 0.214 |
| R-free | 0.26318 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | P450 BioI fragment (PDB code 3ejd) |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.390 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.310 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Rmerge | 0.056 | 0.335 |
| Number of reflections | 20745 | |
| <I/σ(I)> | 11.4 | 3 |
| Completeness [%] | 99.5 | 99.1 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1M MES buffer pH 6.5, 12% PEG20000, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
