5LTI
Crystal structure of the alpha subunit of heme dependent oxidative N-demethylase (HODM) in complex with the dimethylamine substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-04-26 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.917 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 80.212, 80.212, 144.608 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.360 - 1.900 |
R-factor | 0.17424 |
Rwork | 0.173 |
R-free | 0.20101 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5lte |
RMSD bond length | 0.025 |
RMSD bond angle | 2.113 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.360 | 2.010 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.057 | 0.306 |
Number of reflections | 36266 | |
<I/σ(I)> | 13.7 | 4.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 12 | 12 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | The HODM-heme subunit was crystallised at 3 mg ml-1 in 50 mM KPi, 100 mM KCl, pH 7.5. Initial crystallisation conditions were identified using the JCSG+ matrix screen (Molecular dimensions). Crystals suitable for diffraction experiments were obtained by sitting drop vapour diffusion at 277 K in 400 nL drops containing equal volumes of protein and a solution containing 30% PEG 2K MME and 0.1 M potassium thiocyanate. |