5WDJ
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-09-01 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 103.925, 103.925, 242.276 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 95.510 - 2.400 |
| R-factor | 0.1967 |
| Rwork | 0.194 |
| R-free | 0.24790 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 95.510 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.113 | 0.525 |
| Number of reflections | 52722 | |
| <I/σ(I)> | 15.1 | 3.1 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 4.8 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 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 |
