5U7R
Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-04 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 90.201, 146.137, 110.901 |
| Unit cell angles | 90.00, 96.03, 90.00 |
Refinement procedure
| Resolution | 49.400 - 3.330 |
| R-factor | 0.2021 |
| Rwork | 0.200 |
| R-free | 0.24060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.011 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0025) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.390 |
| High resolution limit [Å] | 3.330 | 9.020 | 3.330 |
| Rmerge | 0.099 | 0.028 | 0.879 |
| Total number of observations | 173425 | ||
| Number of reflections | 41740 | ||
| <I/σ(I)> | 7 | ||
| Completeness [%] | 100.0 | 100 | 99.6 |
| Redundancy | 4.2 | 4.1 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.8M Citrate, 0.1M Citrate pH 5.1 in hanging drops at 293K |
