5QJ2
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 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 | 2010-11-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 143.817, 150.949, 233.104 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 116.550 - 2.820 |
| R-factor | 0.2096 |
| Rwork | 0.206 |
| R-free | 0.27160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wdj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.190 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.9.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 233.100 | 2.970 |
| High resolution limit [Å] | 2.820 | 2.820 |
| Number of reflections | 61530 | |
| <I/σ(I)> | 9.5 | 3.6 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.5 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 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 |
