8UKE
Crystal Structure of Norbelladine O-methyltransferase variant in complex with SAH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-25 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.00002 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 95.973, 79.581, 98.379 |
| Unit cell angles | 90.00, 105.62, 90.00 |
Refinement procedure
| Resolution | 47.690 - 2.400 |
| R-factor | 0.1915 |
| Rwork | 0.189 |
| R-free | 0.24940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.611 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.18rc3_3805: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
| High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
| Rmerge | 0.163 | 0.062 | 0.441 |
| Rmeas | 0.189 | 0.071 | 0.524 |
| Rpim | 0.095 | 0.036 | 0.278 |
| Total number of observations | 211904 | ||
| Number of reflections | 55771 | 2896 | 2606 |
| <I/σ(I)> | 2.5 | ||
| Completeness [%] | 99.3 | 99.3 | 93.9 |
| Redundancy | 3.8 | 3.8 | 3.2 |
| CC(1/2) | 0.966 | 0.996 | 0.778 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.1M Calcium Acetate, 0.1M MES pH 7.0, 26% PEG3350 |
