9J0E
A Chemoenzymatic Strategy for Efficient Synthesis of Aporphine Alkaloids
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-13 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 101.490, 133.760, 43.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.820 - 1.460 |
| R-factor | 0.175 |
| Rwork | 0.175 |
| R-free | 0.19110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.799 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX ((???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.590 | 1.500 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Number of reflections | 103714 | 7593 |
| <I/σ(I)> | 13.4 | |
| Completeness [%] | 100.0 | |
| Redundancy | 12.9 | |
| CC(1/2) | 0.999 | 0.842 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | sodium acetate, ammonium sulfate, PEG 4000 |
