4JPG
2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2010-09-11 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 80.971, 153.613, 93.479 |
Unit cell angles | 90.00, 103.45, 90.00 |
Refinement procedure
Resolution | 45.460 - 2.330 |
R-factor | 0.1796 |
Rwork | 0.177 |
R-free | 0.21940 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.100 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.410 |
High resolution limit [Å] | 2.330 | 2.330 |
Number of reflections | 94445 | |
<I/σ(I)> | 17.7 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 3.9 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6 | 286 | Well: 0.1 M Bis-Tris, pH 6.0; 0.1 M Ammonium acetate; 30% (w/v) PEG-3350. Compound soaked in to apo crystals, VAPOR DIFFUSION, temperature 286K |