3U81
Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-06-17 |
| Detector | DECTRIS |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 33.384, 61.333, 104.686 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.810 - 1.130 |
| R-factor | 0.1355 |
| Rwork | 0.134 |
| R-free | 0.16000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.189 |
| Data reduction software | XDS ((VERSION December 6) |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: dev_764)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.810 | 1.230 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Rmerge | 0.085 | 0.714 |
| Number of reflections | 79382 | |
| <I/σ(I)> | 8.88 | 1.49 |
| Completeness [%] | 97.4 | 93.8 |
| Redundancy | 6.14 | 5.78 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 1.3M Na-malonate pH 7.0, 0.1M hepes/NaOH pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
