6AW7
2.15A resolution 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 | 2016-02-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.353, 86.671, 104.116 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.513 - 2.150 |
R-factor | 0.1742 |
Rwork | 0.172 |
R-free | 0.21380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zlb |
RMSD bond length | 0.006 |
RMSD bond angle | 0.837 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER (2.6.1) |
Refinement software | PHENIX ((dev_2510: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.130 | 2.220 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.115 | 0.942 |
Rpim | 0.049 | |
Number of reflections | 30921 | 2640 |
<I/σ(I)> | 12 | 2.1 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 6.5 | 6.7 |
CC(1/2) | 0.997 | 0.742 |
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 |