3K5K
Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-09-21 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.674, 78.074, 72.507 |
| Unit cell angles | 90.00, 91.81, 90.00 |
Refinement procedure
| Resolution | 29.580 - 1.700 |
| R-factor | 0.21061 |
| Rwork | 0.209 |
| R-free | 0.26430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2o8j |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.309 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.044 | 0.727 |
| Number of reflections | 67707 | |
| <I/σ(I)> | 13 | 1.26 |
| Completeness [%] | 97.1 | 67.6 |
| Redundancy | 5.8 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.2M sodium fluoride, 0.1M Bis-Tris phosphate pH 6.0, 18% polyethylene glycol 3350 and 10% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
