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 |