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 |