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 |