9DGC
Tetrahydroprotoberberine N-methyltransferase E207A mutant in complex with (S)-reticuline and SAM
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 | 2020-11-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.989, 103.989, 82.444 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.518 - 2.000 |
| Rwork | 0.175 |
| R-free | 0.20810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.650 |
| 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] | 39.520 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 35097 | 2650 |
| <I/σ(I)> | 0.023 | |
| Completeness [%] | 99.9 | 99.59 |
| Redundancy | 14.1 | 13.6 |
| CC(1/2) | 1.000 | 0.691 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 26% pentaerythritol ethoxylate (15/4 EO/OH), 15 mM ammonium sulfate, 0.1 M Tris-Cl, 7.5% glycerol, 0.5 mM (S)-reticuline, 0.5 mM SAM |
