5K01
Crystal Structure of COMT in complex with 2,7-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine
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 | 2010-03-28 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 33.789, 59.788, 108.093 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.250 - 1.383 |
R-factor | 0.1365 |
Rwork | 0.134 |
R-free | 0.17640 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.090 | 1.420 | |
High resolution limit [Å] | 1.380 | 6.190 | 1.380 |
Rmerge | 0.045 | 0.027 | 0.734 |
Number of reflections | 44305 | ||
<I/σ(I)> | 14.95 | 34.38 | 1.66 |
Completeness [%] | 96.9 | 97.2 | 70.5 |
Redundancy | 3.99 | ||
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl |