5U7Q
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 | 2010-09-04 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9764848 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 91.194, 146.463, 112.416 |
Unit cell angles | 90.00, 96.34, 90.00 |
Refinement procedure
Resolution | 30.000 - 3.150 |
R-factor | 0.2063 |
Rwork | 0.205 |
R-free | 0.23480 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.661 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.200 |
High resolution limit [Å] | 3.150 | 8.540 | 3.150 |
Rmerge | 0.132 | 0.042 | 0.833 |
Total number of observations | 215910 | ||
Number of reflections | 51367 | ||
<I/σ(I)> | 6.7 | ||
Completeness [%] | 100.0 | 100 | 99.9 |
Redundancy | 4.2 | 4.1 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 1.1 M Sodium malonate pH 7.0, 0.1 M HEPES pH 7.0, 0.5% v/v Jeffamine ED-2001 pH 7.0 |