6WY7
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
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 | 2013-11-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 104.998, 104.998, 223.998 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.960 - 2.089 |
R-factor | 0.1599 |
Rwork | 0.159 |
R-free | 0.18540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5qj2 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.920 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7 (17-DEC-2019)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.960 | 2.100 |
High resolution limit [Å] | 2.009 | 2.089 |
Rmerge | 0.538 | |
Number of reflections | 75062 | 1500 |
<I/σ(I)> | 18.9 | |
Completeness [%] | 100.0 | |
Redundancy | 12.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 296 | 0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen |