5KOK
Pavine N-methyltransferase in complex with Tetrahydropapaverine and S-adenosylhomocysteine pH 7.25
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-07-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.980 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 53.776, 71.637, 95.226 |
Unit cell angles | 90.00, 99.21, 90.00 |
Refinement procedure
Resolution | 39.297 - 1.792 |
R-factor | 0.1652 |
Rwork | 0.163 |
R-free | 0.19940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5kn4 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.885 |
Data reduction software | XDS (Nov 11, 2013) |
Data scaling software | XSCALE (Nov 11, 2013) |
Phasing software | PHENIX (1.10.1_2155) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.297 | 1.818 |
High resolution limit [Å] | 1.792 | 1.792 |
Rmerge | 0.169 | 0.169 |
Number of reflections | 65359 | |
<I/σ(I)> | 24.7 | 7.57 |
Completeness [%] | 97.4 | 92 |
Redundancy | 4.5 | 4.4 |
CC(1/2) | 0.999 | 0.982 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 210 g/L polyethylene glycol 3350, 100 mM sodium HEPES pH 7.25, 75 mM potassium chloride, 120 g/L glycerol |