5K0N
Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole
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 | 2012-04-04 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000030 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.023, 69.890, 104.102 |
Unit cell angles | 90.00, 94.09, 90.00 |
Refinement procedure
Resolution | 45.418 - 1.990 |
R-factor | 0.1862 |
Rwork | 0.184 |
R-free | 0.23250 |
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] | 47.190 | 2.040 | |
High resolution limit [Å] | 1.990 | 8.900 | 1.990 |
Rmerge | 0.102 | 0.024 | 1.090 |
Number of reflections | 75495 | ||
<I/σ(I)> | 8.61 | 28.18 | 1.12 |
Completeness [%] | 99.2 | 97.4 | 98.9 |
Redundancy | 3.3 | ||
CC(1/2) | 0.997 |
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 |