4EC3
Structure of berberine bridge enzyme, H174A variant in complex with (S)-reticuline
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-11-21 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.8104 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 98.763, 92.943, 63.579 |
Unit cell angles | 90.00, 100.31, 90.00 |
Refinement procedure
Resolution | 43.190 - 2.650 |
R-factor | 0.183 |
Rwork | 0.180 |
R-free | 0.23520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3d2h |
RMSD bond length | 0.004 |
RMSD bond angle | 0.873 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.200 | 2.750 |
High resolution limit [Å] | 2.650 | 2.650 |
Number of reflections | 16229 | |
<I/σ(I)> | 9.7 | 2.7 |
Completeness [%] | 98.2 | 97.9 |
Redundancy | 3.7 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.2 M MgCl2, 30% (w/v) polyethylene glycol 4,000, 0.1 M Tris/HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |