6P3O
Tetrahydroprotoberberine N-methyltransferase in complex with (S)-cis-N-methylstylopine and S-adenosylhomocysteine
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 | 2018-07-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 103.473, 103.473, 82.161 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.340 - 1.800 |
R-factor | 0.18542 |
Rwork | 0.184 |
R-free | 0.20562 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5kok |
RMSD bond length | 0.007 |
RMSD bond angle | 1.337 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.340 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmeas | 0.079 | |
Number of reflections | 57011 | 3533 |
<I/σ(I)> | 17.84 | 2.42 |
Completeness [%] | 99.9 | 100 |
Redundancy | 13 | 13.4 |
CC(1/2) | 0.999 | 0.840 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.75 | 298 | Ammonium sulfate, pentaerythritol ethoxylate (15/4 EO/OH), Tris-Cl, stylopine, S-adenosyl methionine |