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 |