4PYI
human apo COMT
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 | 2009-12-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 31.596, 42.638, 43.663 |
| Unit cell angles | 115.03, 95.35, 108.98 |
Refinement procedure
| Resolution | 28.770 - 1.350 |
| R-factor | 0.165 |
| Rwork | 0.162 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE MODEL |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.233 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1491)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.800 | 1.350 |
| High resolution limit [Å] | 1.350 | 1.300 |
| Rmerge | 0.010 | |
| Number of reflections | 38358 | |
| <I/σ(I)> | 1.202 | |
| Completeness [%] | 92.8 | 56.5 |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 293 | pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
