6AW8
2.25A resolution domain swapped dimer structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-04-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 93.643, 97.531, 104.909 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.197 - 2.250 |
R-factor | 0.1846 |
Rwork | 0.183 |
R-free | 0.21020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zlb |
RMSD bond length | 0.003 |
RMSD bond angle | 0.627 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.27) |
Phasing software | PHASER (2.6.1) |
Refinement software | PHENIX ((dev_2510: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.770 | 2.320 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.079 | 0.906 |
Total number of observations | 292792 | |
Number of reflections | 45368 | 4104 |
<I/σ(I)> | 14.9 | |
Completeness [%] | 97.9 | 98.2 |
Redundancy | 6.5 | 6.4 |
CC(1/2) | 0.999 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 14.4 % (w/v) PEG 8000, 80 mM sodium cacodylate, 160 mM calcium chloride, 20% glycerol |