6WXZ
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[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 | 2011-03-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 107.416, 107.416, 239.631 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.020 - 2.226 |
| R-factor | 0.2123 |
| Rwork | 0.211 |
| R-free | 0.24190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5qj2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7 (17-DEC-2019)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 239.630 | 2.350 |
| High resolution limit [Å] | 2.226 | 2.226 |
| Rmerge | 0.069 | 0.530 |
| Number of reflections | 69646 | 1391 |
| <I/σ(I)> | 23.7 | 4.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.8 | 13.7 |
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 |
