7LAG
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-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 | 2013-01-30 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 143.459, 149.886, 228.642 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.200 - 2.850 |
R-factor | 0.1947 |
Rwork | 0.193 |
R-free | 0.23540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wy7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.950 |
High resolution limit [Å] | 2.810 | 2.850 |
Rmerge | 0.152 | 0.646 |
Number of reflections | 59486 | 5855 |
<I/σ(I)> | 12 | 3.2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.2 | 6.2 |
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 |