9DGA
Tetrahydroprotoberberine N-methyltransferase in complex with (R)-reticuline and SAM
This is a non-PDB format compatible entry.
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 | 2020-07-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 104.013, 104.013, 82.863 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.641 - 2.000 |
| Rwork | 0.146 |
| R-free | 0.19060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.379 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.641 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 34747 | 2673 |
| <I/σ(I)> | 10.31 | 4.78 |
| Completeness [%] | 98.4 | 99.81 |
| Redundancy | 3.4 | 3.1 |
| CC(1/2) | 0.996 | 0.939 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M Tris-Cl, 15 mM ammonium sulfate, 29% pentaerythritol ethoxylate (15/4 EO/OH), 5% glycerol, 0.5 mM SAM, 0.5 mM R-reticuline |
