4PYJ
human apo-COMT, single domain swap
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 | 2010-02-13 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 54.882, 67.165, 128.827 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.359 - 1.900 |
R-factor | 0.2008 |
Rwork | 0.198 |
R-free | 0.26290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in house model |
RMSD bond length | 0.006 |
RMSD bond angle | 0.976 |
Data reduction software | XDS |
Data scaling software | SADABS |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: dev_1439)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.359 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.074 | 1.254 |
Number of reflections | 18911 | |
<I/σ(I)> | 10.7626 | 1.2732 |
Completeness [%] | 98.6 | 96.4 |
Redundancy | 6.6 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8 | 293 | pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |