5XOH
Crystal structure of bergaptol o-methyltransferase complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 273 |
| Detector technology | CCD |
| Collection date | 2015-12-25 |
| Detector | DECTRIS PILATUS3 R CdTe 300K |
| Wavelength(s) | 0.97846 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 59.436, 59.436, 172.500 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.060 - 2.200 |
| R-factor | 0.2 |
| Rwork | 0.197 |
| R-free | 0.24900 |
| Structure solution method | SAD |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.030 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11_2567) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.134 | 0.760 |
| Number of reflections | 18833 | |
| <I/σ(I)> | 29.8 | 2.07 |
| Completeness [%] | 99.8 | 97.6 |
| Redundancy | 9.8 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 40% PEG300, Cacodylate pH6.5 and 200mM Calcium acetate The crystals were flash-frozen in liquid nitrogen and cryoprotected by adding glycerol to a final concentration of 20%. |
