3S68
Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-09-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 50.604, 50.604, 168.584 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.415 - 1.850 |
| R-factor | 0.1699 |
| Rwork | 0.168 |
| R-free | 0.21720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE MODEL |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.419 |
| Data reduction software | XDS ((VERSION May 10) |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7.1_743)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.900 | 1.950 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.130 | 0.830 |
| Number of reflections | 22456 | |
| <I/σ(I)> | 12.6 | 1.3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 10 | 9.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 30% PEG 8000, 0.1M Tris 8.5, 0.2M (NH4)2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
